N,N,1,17,17,17-hexachloroheptadecan-1-amine

C17H31Cl6N — CID 174427803

IUPACN,N,1,17,17,17-hexachloroheptadecan-1-amine
SMILESClC(CCCCCCCCCCCCCCCC(Cl)(Cl)Cl)N(Cl)Cl
InChIInChI=1S/C17H31Cl6N/c18-16(24(22)23)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19,20)21/h16H,1-15H2
InChIKeyHSTZGOLTZRSMLM-UHFFFAOYSA-N
MW462.16 g/mol
LogP9.38
Rot. Bonds16

About N,N,1,17,17,17-hexachloroheptadecan-1-amine

N,N,1,17,17,17-hexachloroheptadecan-1-amine (PubChem CID 174427803) has the molecular formula C17H31Cl6N and a molecular weight of 462.16 g/mol. Its IUPAC name is N,N,1,17,17,17-hexachloroheptadecan-1-amine.

Molecular Properties

Compound NameN,N,1,17,17,17-hexachloroheptadecan-1-amine
PubChem CID174427803
Molecular FormulaC17H31Cl6N
Molecular Weight462.16 g/mol
Exact Mass459.06
IUPAC NameN,N,1,17,17,17-hexachloroheptadecan-1-amine
SMILESClC(CCCCCCCCCCCCCCCC(Cl)(Cl)Cl)N(Cl)Cl
InChIInChI=1S/C17H31Cl6N/c18-16(24(22)23)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19,20)21/h16H,1-15H2
InChIKeyHSTZGOLTZRSMLM-UHFFFAOYSA-N
XLogP9.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.16
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze N,N,1,17,17,17-hexachloroheptadecan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,21,21,21-hexachloro-11-methylhenicosane
CID 150612565
1,1,2,17,17,17-hexachloroheptadecan-1-amine
CID 174366530
1,1,1,12-tetrachlorododecane
CID 169446882
1,1,1,21-tetrachlorohenicosane
CID 121232970
8,8,8-trichlorooctyl-λ2-stannane
CID 173499817
1,1,1-trichlorononane
CID 6420387
chloro(12,12,12-trichlorododecyl)silane
CID 151651897
fluoro(12,12,12-trichlorododecyl)silane
CID 173018377
5,5,5-trichloropentylphosphane
CID 152727751
5,5,5-trichloropentan-1-amine
CID 23423634
chloro-dimethyl-(1,4,4,4-tetrachlorobutyl)silane
CID 139772262
7,7,7-trichloroheptan-2-one
CID 537392

Frequently Asked Questions

What is the IUPAC name of N,N,1,17,17,17-hexachloroheptadecan-1-amine?
The IUPAC name of N,N,1,17,17,17-hexachloroheptadecan-1-amine (CID 174427803) is N,N,1,17,17,17-hexachloroheptadecan-1-amine.
What is the SMILES notation for N,N,1,17,17,17-hexachloroheptadecan-1-amine?
The canonical SMILES for N,N,1,17,17,17-hexachloroheptadecan-1-amine is ClC(CCCCCCCCCCCCCCCC(Cl)(Cl)Cl)N(Cl)Cl.
What is the InChIKey of N,N,1,17,17,17-hexachloroheptadecan-1-amine?
The InChIKey is HSTZGOLTZRSMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31Cl6N/c18-16(24(22)23)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19,20)21/h16H,1-15H2.
What are the key properties of N,N,1,17,17,17-hexachloroheptadecan-1-amine?
N,N,1,17,17,17-hexachloroheptadecan-1-amine has a molecular weight of 462.16 g/mol, XLogP of 9.38, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1,17,17,17-hexachloroheptadecan-1-amine is sourced from PubChem (CID 174427803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).