N-octadec-9-enylpropan-2-imine

C21H41N — CID 57091815

IUPACN-octadec-9-enylpropan-2-imine
SMILESCCCCCCCCC=CCCCCCCCCN=C(C)C
InChIInChI=1S/C21H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(2)3/h11-12H,4-10,13-20H2,1-3H3
InChIKeyZXWZZKWYHQIWDT-UHFFFAOYSA-N
MW307.57 g/mol
LogP7.50
Rot. Bonds16

About N-octadec-9-enylpropan-2-imine

N-octadec-9-enylpropan-2-imine (PubChem CID 57091815) has the molecular formula C21H41N and a molecular weight of 307.57 g/mol. Its IUPAC name is N-octadec-9-enylpropan-2-imine.

Molecular Properties

Compound NameN-octadec-9-enylpropan-2-imine
PubChem CID57091815
Molecular FormulaC21H41N
Molecular Weight307.57 g/mol
Exact Mass307.32
IUPAC NameN-octadec-9-enylpropan-2-imine
SMILESCCCCCCCCC=CCCCCCCCCN=C(C)C
InChIInChI=1S/C21H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(2)3/h11-12H,4-10,13-20H2,1-3H3
InChIKeyZXWZZKWYHQIWDT-UHFFFAOYSA-N
XLogP7.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.57
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-octadec-9-enylpropan-2-imine?
The IUPAC name of N-octadec-9-enylpropan-2-imine (CID 57091815) is N-octadec-9-enylpropan-2-imine.
What is the SMILES notation for N-octadec-9-enylpropan-2-imine?
The canonical SMILES for N-octadec-9-enylpropan-2-imine is CCCCCCCCC=CCCCCCCCCN=C(C)C.
What is the InChIKey of N-octadec-9-enylpropan-2-imine?
The InChIKey is ZXWZZKWYHQIWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(2)3/h11-12H,4-10,13-20H2,1-3H3.
What are the key properties of N-octadec-9-enylpropan-2-imine?
N-octadec-9-enylpropan-2-imine has a molecular weight of 307.57 g/mol, XLogP of 7.50, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadec-9-enylpropan-2-imine is sourced from PubChem (CID 57091815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).