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

C23H48N2 — CID 154328629

IUPAC3-N-octadec-9-enylpentane-1,3-diamine
SMILESCCCCCCCCC=CCCCCCCCCNC(CC)CCN
InChIInChI=1S/C23H48N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23(4-2)20-21-24/h11-12,23,25H,3-10,13-22,24H2,1-2H3
InChIKeyPJSNXIQUKJJPQE-UHFFFAOYSA-N
MW352.65 g/mol
LogP6.74
Rot. Bonds20

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

3-N-octadec-9-enylpentane-1,3-diamine (PubChem CID 154328629) has the molecular formula C23H48N2 and a molecular weight of 352.65 g/mol. Its IUPAC name is 3-N-octadec-9-enylpentane-1,3-diamine.

Molecular Properties

Compound Name3-N-octadec-9-enylpentane-1,3-diamine
PubChem CID154328629
Molecular FormulaC23H48N2
Molecular Weight352.65 g/mol
Exact Mass352.38
IUPAC Name3-N-octadec-9-enylpentane-1,3-diamine
SMILESCCCCCCCCC=CCCCCCCCCNC(CC)CCN
InChIInChI=1S/C23H48N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23(4-2)20-21-24/h11-12,23,25H,3-10,13-22,24H2,1-2H3
InChIKeyPJSNXIQUKJJPQE-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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Related Compounds

2-N-dodecylbutane-1,2,4-triamine
CID 19990016
(2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine
CID 118235407
N-tridecylpentadecan-3-amine
CID 88820168
N-hexan-3-ylhexan-1-amine
CID 62117591
1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine
CID 175869550
N-pentylheptan-3-amine
CID 63944300
N'-[(E)-octadec-9-enyl]propane-1,3-diamine
CID 6365166
N'-[2-[2-[2-[2-[2-(octadec-9-enylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 154268370
N'-heptan-3-ylethane-1,2-diamine
CID 63945337
hexatriacont-9-en-1-amine
CID 154086335
(Z)-hexacos-9-en-1-amine
CID 139899136
hexadec-4-en-1-amine
CID 123939288

Frequently Asked Questions

What is the IUPAC name of 3-N-octadec-9-enylpentane-1,3-diamine?
The IUPAC name of 3-N-octadec-9-enylpentane-1,3-diamine (CID 154328629) is 3-N-octadec-9-enylpentane-1,3-diamine.
What is the SMILES notation for 3-N-octadec-9-enylpentane-1,3-diamine?
The canonical SMILES for 3-N-octadec-9-enylpentane-1,3-diamine is CCCCCCCCC=CCCCCCCCCNC(CC)CCN.
What is the InChIKey of 3-N-octadec-9-enylpentane-1,3-diamine?
The InChIKey is PJSNXIQUKJJPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23(4-2)20-21-24/h11-12,23,25H,3-10,13-22,24H2,1-2H3.
What are the key properties of 3-N-octadec-9-enylpentane-1,3-diamine?
3-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 3-N-octadec-9-enylpentane-1,3-diamine is sourced from PubChem (CID 154328629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).