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Database / Pharmaceutical impurity

Pharmaceutical impurity

1,6-Bis(cyano-guanidino)-hexane

1,6-Bis(cyano-guanidino)-hexane is listed in the pharmaceutical impurity collection under CAS 15894-70-9. Its represented structure has formula C10H18N8 and a calculated molecular weight of 250.31 g/mol.

2D chemical structure

N N H N H N H N H N H H N N

Chemical identity

Catalog name
1,6-Bis(cyano-guanidino)-hexane
Common name
1,6-Bis(cyano-guanidino)-hexane
Chemical name
1-cyano-3-[6-[(N-cyanocarbamimidoyl)amino]hexyl]guanidine
CAS
15894-70-9
SMILES
N#CNC(=N)NCCCCCCNC(=N)NC#N
InChI
InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2,(H3,13,15,17)(H3,14,16,18)
InChIKey
YXZZOMVBHPCKMM-UHFFFAOYSA-N
Associated API
Chlorhexidine Diacetate

Record ID: A18a8f2becb63

Computed properties

C10H18N8 Molecular formula
250.31 g/molMolecular weight
250.1654 DaMonoisotopic exact mass
143.4 ŲTopological polar surface area
-0.2631 Calculated LogP (Wildman–Crippen)
67.4242 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
6 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N 0 4 8 12 16 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight250.3130.30
Calculated LogP (Wildman–Crippen)-0.263112.02
Topological polar surface area143.487.88
Hydrogen-bond acceptors450.68
Hydrogen-bond donors696.36
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H18N8dimensionless
Molecular weight250.31g/mol
Monoisotopic exact mass250.1654Da
Topological polar surface area143.4Ų
Calculated LogP (Wildman–Crippen)-0.2631dimensionless
Molar refractivity (Wildman–Crippen)67.4242cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors6count
Rotatable bonds (strict)7count
Heavy atoms18count
Heteroatoms8count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area106.379Ų
Valence electrons98count
Radical electrons0count
Bertz complexity302.7673index
Balaban J3.2222index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for 1,6-Bis(cyano-guanidino)-hexane

Qualification and safety assessment of 1,6-Bis(cyano-guanidino)-hexane

Explore toxicological qualification of 1,6-Bis(cyano-guanidino)-hexane and ICH M7 mutagenic impurity assessment of 1,6-Bis(cyano-guanidino)-hexane for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 1,6-Bis(cyano-guanidino)-hexane and acceptable intake and limit justification for 1,6-Bis(cyano-guanidino)-hexane. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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