2-octadec-9-enylpropane-1,3-diamine

C21H44N2 — CID 57160002

IUPAC2-octadec-9-enylpropane-1,3-diamine
SMILESCCCCCCCCC=CCCCCCCCCC(CN)CN
InChIInChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-22)20-23/h9-10,21H,2-8,11-20,22-23H2,1H3
InChIKeyQDZSDSWQEKVWDD-UHFFFAOYSA-N
MW324.60 g/mol
LogP5.95
Rot. Bonds18

About 2-octadec-9-enylpropane-1,3-diamine

2-octadec-9-enylpropane-1,3-diamine (PubChem CID 57160002) has the molecular formula C21H44N2 and a molecular weight of 324.60 g/mol. Its IUPAC name is 2-octadec-9-enylpropane-1,3-diamine.

Molecular Properties

Compound Name2-octadec-9-enylpropane-1,3-diamine
PubChem CID57160002
Molecular FormulaC21H44N2
Molecular Weight324.60 g/mol
Exact Mass324.35
IUPAC Name2-octadec-9-enylpropane-1,3-diamine
SMILESCCCCCCCCC=CCCCCCCCCC(CN)CN
InChIInChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-22)20-23/h9-10,21H,2-8,11-20,22-23H2,1H3
InChIKeyQDZSDSWQEKVWDD-UHFFFAOYSA-N
XLogP5.95
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.60
LogP ≤ 55.95
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 2-octadec-9-enylpropane-1,3-diamine?
The IUPAC name of 2-octadec-9-enylpropane-1,3-diamine (CID 57160002) is 2-octadec-9-enylpropane-1,3-diamine.
What is the SMILES notation for 2-octadec-9-enylpropane-1,3-diamine?
The canonical SMILES for 2-octadec-9-enylpropane-1,3-diamine is CCCCCCCCC=CCCCCCCCCC(CN)CN.
What is the InChIKey of 2-octadec-9-enylpropane-1,3-diamine?
The InChIKey is QDZSDSWQEKVWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-22)20-23/h9-10,21H,2-8,11-20,22-23H2,1H3.
What are the key properties of 2-octadec-9-enylpropane-1,3-diamine?
2-octadec-9-enylpropane-1,3-diamine has a molecular weight of 324.60 g/mol, XLogP of 5.95, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadec-9-enylpropane-1,3-diamine is sourced from PubChem (CID 57160002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).