1,1,2,17,17,17-hexachloroheptadecan-1-amine

C17H31Cl6N — CID 174366530

IUPAC1,1,2,17,17,17-hexachloroheptadecan-1-amine
SMILESNC(Cl)(Cl)C(Cl)CCCCCCCCCCCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C17H31Cl6N/c18-15(17(22,23)24)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19,20)21/h15H,1-14,24H2
InChIKeyNXMLYTIRLPCMGS-UHFFFAOYSA-N
MW462.16 g/mol
LogP8.52
Rot. Bonds15

About 1,1,2,17,17,17-hexachloroheptadecan-1-amine

1,1,2,17,17,17-hexachloroheptadecan-1-amine (PubChem CID 174366530) has the molecular formula C17H31Cl6N and a molecular weight of 462.16 g/mol. Its IUPAC name is 1,1,2,17,17,17-hexachloroheptadecan-1-amine.

Molecular Properties

Compound Name1,1,2,17,17,17-hexachloroheptadecan-1-amine
PubChem CID174366530
Molecular FormulaC17H31Cl6N
Molecular Weight462.16 g/mol
Exact Mass459.06
IUPAC Name1,1,2,17,17,17-hexachloroheptadecan-1-amine
SMILESNC(Cl)(Cl)C(Cl)CCCCCCCCCCCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C17H31Cl6N/c18-15(17(22,23)24)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19,20)21/h15H,1-14,24H2
InChIKeyNXMLYTIRLPCMGS-UHFFFAOYSA-N
XLogP8.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.16
LogP ≤ 58.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

1,1,2-trichlorooctan-1-amine
CID 122585426
1,1,1,21,21,21-hexachloro-11-methylhenicosane
CID 150612565
N,N,1,17,17,17-hexachloroheptadecan-1-amine
CID 174427803
5,5,5-trichloropentan-1-amine
CID 23423634
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
1,1,1,4,6-pentachlorohexane
CID 88785795
fluoro(12,12,12-trichlorododecyl)silane
CID 173018377
5,5,5-trichloropentylphosphane
CID 152727751

Frequently Asked Questions

What is the IUPAC name of 1,1,2,17,17,17-hexachloroheptadecan-1-amine?
The IUPAC name of 1,1,2,17,17,17-hexachloroheptadecan-1-amine (CID 174366530) is 1,1,2,17,17,17-hexachloroheptadecan-1-amine.
What is the SMILES notation for 1,1,2,17,17,17-hexachloroheptadecan-1-amine?
The canonical SMILES for 1,1,2,17,17,17-hexachloroheptadecan-1-amine is NC(Cl)(Cl)C(Cl)CCCCCCCCCCCCCCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,2,17,17,17-hexachloroheptadecan-1-amine?
The InChIKey is NXMLYTIRLPCMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31Cl6N/c18-15(17(22,23)24)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19,20)21/h15H,1-14,24H2.
What are the key properties of 1,1,2,17,17,17-hexachloroheptadecan-1-amine?
1,1,2,17,17,17-hexachloroheptadecan-1-amine has a molecular weight of 462.16 g/mol, XLogP of 8.52, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,17,17,17-hexachloroheptadecan-1-amine is sourced from PubChem (CID 174366530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).