[17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium

C25H48NO+ — CID 58163600

IUPAC[17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium
SMILESC[N+](C)(C)CCCCC(=O)CCCCCCCCCCCC[C@H]1C=CCC1
InChIInChI=1S/C25H48NO/c1-26(2,3)23-17-16-22-25(27)21-13-11-9-7-5-4-6-8-10-12-18-24-19-14-15-20-24/h14,19,24H,4-13,15-18,20-23H2,1-3H3/q+1/t24-/m0/s1
InChIKeyJSYYUGCRSLRBAL-DEOSSOPVSA-N
MW378.67 g/mol
LogP7.08
Rot. Bonds18

About [17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium

[17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium (PubChem CID 58163600) has the molecular formula C25H48NO+ and a molecular weight of 378.67 g/mol. Its IUPAC name is [17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium.

Molecular Properties

Compound Name[17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium
PubChem CID58163600
Molecular FormulaC25H48NO+
Molecular Weight378.67 g/mol
Exact Mass378.37
IUPAC Name[17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium
SMILESC[N+](C)(C)CCCCC(=O)CCCCCCCCCCCC[C@H]1C=CCC1
InChIInChI=1S/C25H48NO/c1-26(2,3)23-17-16-22-25(27)21-13-11-9-7-5-4-6-8-10-12-18-24-19-14-15-20-24/h14,19,24H,4-13,15-18,20-23H2,1-3H3/q+1/t24-/m0/s1
InChIKeyJSYYUGCRSLRBAL-DEOSSOPVSA-N
XLogP7.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.67
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium?
The IUPAC name of [17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium (CID 58163600) is [17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium.
What is the SMILES notation for [17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium?
The canonical SMILES for [17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium is C[N+](C)(C)CCCCC(=O)CCCCCCCCCCCC[C@H]1C=CCC1.
What is the InChIKey of [17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium?
The InChIKey is JSYYUGCRSLRBAL-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H48NO/c1-26(2,3)23-17-16-22-25(27)21-13-11-9-7-5-4-6-8-10-12-18-24-19-14-15-20-24/h14,19,24H,4-13,15-18,20-23H2,1-3H3/q+1/t24-/m0/s1.
What are the key properties of [17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium?
[17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium has a molecular weight of 378.67 g/mol, XLogP of 7.08, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadecyl]-trimethylazanium is sourced from PubChem (CID 58163600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).