1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine

C34H66N2 — CID 71183088

IUPAC1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine
SMILESCCCCCCC=CC1C(CCCCCC)C=CC(C(N)CCCCCC)C1C(N)CCCCCC
InChIInChI=1S/C34H66N2/c1-5-9-13-17-18-20-24-30-29(23-19-14-10-6-2)27-28-31(32(35)25-21-15-11-7-3)34(30)33(36)26-22-16-12-8-4/h20,24,27-34H,5-19,21-23,25-26,35-36H2,1-4H3
InChIKeyUITDWCCADKJFPB-UHFFFAOYSA-N
MW502.92 g/mol
LogP10.11
Rot. Bonds23

About 1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine

1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine (PubChem CID 71183088) has the molecular formula C34H66N2 and a molecular weight of 502.92 g/mol. Its IUPAC name is 1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine.

Molecular Properties

Compound Name1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine
PubChem CID71183088
Molecular FormulaC34H66N2
Molecular Weight502.92 g/mol
Exact Mass502.52
IUPAC Name1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine
SMILESCCCCCCC=CC1C(CCCCCC)C=CC(C(N)CCCCCC)C1C(N)CCCCCC
InChIInChI=1S/C34H66N2/c1-5-9-13-17-18-20-24-30-29(23-19-14-10-6-2)27-28-31(32(35)25-21-15-11-7-3)34(30)33(36)26-22-16-12-8-4/h20,24,27-34H,5-19,21-23,25-26,35-36H2,1-4H3
InChIKeyUITDWCCADKJFPB-UHFFFAOYSA-N
XLogP10.11
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine?
The IUPAC name of 1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine (CID 71183088) is 1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine.
What is the SMILES notation for 1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine?
The canonical SMILES for 1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine is CCCCCCC=CC1C(CCCCCC)C=CC(C(N)CCCCCC)C1C(N)CCCCCC.
What is the InChIKey of 1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine?
The InChIKey is UITDWCCADKJFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66N2/c1-5-9-13-17-18-20-24-30-29(23-19-14-10-6-2)27-28-31(32(35)25-21-15-11-7-3)34(30)33(36)26-22-16-12-8-4/h20,24,27-34H,5-19,21-23,25-26,35-36H2,1-4H3.
What are the key properties of 1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine?
1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine has a molecular weight of 502.92 g/mol, XLogP of 10.11, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-aminoheptyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]heptan-1-amine is sourced from PubChem (CID 71183088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).