3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium

C24H46NO2+ — CID 58163587

IUPAC3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCOC(=O)CCCCCCCCCCCC[C@H]1C=CCC1
InChIInChI=1S/C24H46NO2/c1-25(2,3)21-16-22-27-24(26)20-13-11-9-7-5-4-6-8-10-12-17-23-18-14-15-19-23/h14,18,23H,4-13,15-17,19-22H2,1-3H3/q+1/t23-/m0/s1
InChIKeyJMSJXKOTRTXPPW-QHCPKHFHSA-N
MW380.64 g/mol
LogP6.27
Rot. Bonds17

About 3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium

3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium (PubChem CID 58163587) has the molecular formula C24H46NO2+ and a molecular weight of 380.64 g/mol. Its IUPAC name is 3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium
PubChem CID58163587
Molecular FormulaC24H46NO2+
Molecular Weight380.64 g/mol
Exact Mass380.35
IUPAC Name3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCOC(=O)CCCCCCCCCCCC[C@H]1C=CCC1
InChIInChI=1S/C24H46NO2/c1-25(2,3)21-16-22-27-24(26)20-13-11-9-7-5-4-6-8-10-12-17-23-18-14-15-19-23/h14,18,23H,4-13,15-17,19-22H2,1-3H3/q+1/t23-/m0/s1
InChIKeyJMSJXKOTRTXPPW-QHCPKHFHSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.64
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium?
The IUPAC name of 3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium (CID 58163587) is 3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium.
What is the SMILES notation for 3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium?
The canonical SMILES for 3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium is C[N+](C)(C)CCCOC(=O)CCCCCCCCCCCC[C@H]1C=CCC1.
What is the InChIKey of 3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium?
The InChIKey is JMSJXKOTRTXPPW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H46NO2/c1-25(2,3)21-16-22-27-24(26)20-13-11-9-7-5-4-6-8-10-12-17-23-18-14-15-19-23/h14,18,23H,4-13,15-17,19-22H2,1-3H3/q+1/t23-/m0/s1.
What are the key properties of 3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium?
3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium has a molecular weight of 380.64 g/mol, XLogP of 6.27, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-[(1R)-cyclopent-2-en-1-yl]tridecanoyloxy]propyl-trimethylazanium is sourced from PubChem (CID 58163587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).