1-N-octadec-9-enylpentane-1,3-diamine

C23H48N2 — CID 54167850

IUPAC1-N-octadec-9-enylpentane-1,3-diamine
SMILESCCCCCCCCC=CCCCCCCCCNCCC(N)CC
InChIInChI=1S/C23H48N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-22-20-23(24)4-2/h11-12,23,25H,3-10,13-22,24H2,1-2H3
InChIKeyOSXFLBWKMCWPTF-UHFFFAOYSA-N
MW352.65 g/mol
LogP6.74
Rot. Bonds20

About 1-N-octadec-9-enylpentane-1,3-diamine

1-N-octadec-9-enylpentane-1,3-diamine (PubChem CID 54167850) has the molecular formula C23H48N2 and a molecular weight of 352.65 g/mol. Its IUPAC name is 1-N-octadec-9-enylpentane-1,3-diamine.

Molecular Properties

Compound Name1-N-octadec-9-enylpentane-1,3-diamine
PubChem CID54167850
Molecular FormulaC23H48N2
Molecular Weight352.65 g/mol
Exact Mass352.38
IUPAC Name1-N-octadec-9-enylpentane-1,3-diamine
SMILESCCCCCCCCC=CCCCCCCCCNCCC(N)CC
InChIInChI=1S/C23H48N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-22-20-23(24)4-2/h11-12,23,25H,3-10,13-22,24H2,1-2H3
InChIKeyOSXFLBWKMCWPTF-UHFFFAOYSA-N
XLogP6.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.65
LogP ≤ 56.74
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-N-octadec-9-enylpentane-1,3-diamine?
The IUPAC name of 1-N-octadec-9-enylpentane-1,3-diamine (CID 54167850) is 1-N-octadec-9-enylpentane-1,3-diamine.
What is the SMILES notation for 1-N-octadec-9-enylpentane-1,3-diamine?
The canonical SMILES for 1-N-octadec-9-enylpentane-1,3-diamine is CCCCCCCCC=CCCCCCCCCNCCC(N)CC.
What is the InChIKey of 1-N-octadec-9-enylpentane-1,3-diamine?
The InChIKey is OSXFLBWKMCWPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-22-20-23(24)4-2/h11-12,23,25H,3-10,13-22,24H2,1-2H3.
What are the key properties of 1-N-octadec-9-enylpentane-1,3-diamine?
1-N-octadec-9-enylpentane-1,3-diamine has a molecular weight of 352.65 g/mol, XLogP of 6.74, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-octadec-9-enylpentane-1,3-diamine is sourced from PubChem (CID 54167850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).