[(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium

C25H46NO+ — CID 58163576

IUPAC[(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium
SMILESC[N+](C)(C)CCCCC(=O)CCCC/C=C/CCCCCC[C@H]1C=CCC1
InChIInChI=1S/C25H46NO/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/h5,7,14,19,24H,4,6,8-13,15-18,20-23H2,1-3H3/q+1/b7-5+/t24-/m0/s1
InChIKeyDMWNQEPBUAXIRL-COIATFDQSA-N
MW376.65 g/mol
LogP6.86
Rot. Bonds17

About [(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium

[(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium (PubChem CID 58163576) has the molecular formula C25H46NO+ and a molecular weight of 376.65 g/mol. Its IUPAC name is [(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium
PubChem CID58163576
Molecular FormulaC25H46NO+
Molecular Weight376.65 g/mol
Exact Mass376.36
IUPAC Name[(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium
SMILESC[N+](C)(C)CCCCC(=O)CCCC/C=C/CCCCCC[C@H]1C=CCC1
InChIInChI=1S/C25H46NO/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/h5,7,14,19,24H,4,6,8-13,15-18,20-23H2,1-3H3/q+1/b7-5+/t24-/m0/s1
InChIKeyDMWNQEPBUAXIRL-COIATFDQSA-N
XLogP6.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.65
LogP ≤ 56.86
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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Related Compounds

13-cyclopent-2-en-1-yltridecanoic acid;piperazine
CID 54610132
(E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid
CID 163058708
(3S)-3-(7-methoxyheptyl)cyclopentene
CID 57194147
methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate
CID 125474628
13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 90014146
trimethyl-[(E)-oct-6-enyl]azanium
CID 102116303
(2Z,19Z)-henicosa-2,19-dien-11-one
CID 170029762
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride
CID 141408823
(E)-nonadec-12-en-9-one
CID 15584258

Frequently Asked Questions

What is the IUPAC name of [(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium?
The IUPAC name of [(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium (CID 58163576) is [(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium.
What is the SMILES notation for [(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium?
The canonical SMILES for [(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium is C[N+](C)(C)CCCCC(=O)CCCC/C=C/CCCCCC[C@H]1C=CCC1.
What is the InChIKey of [(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium?
The InChIKey is DMWNQEPBUAXIRL-COIATFDQSA-N. The full InChI is InChI=1S/C25H46NO/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/h5,7,14,19,24H,4,6,8-13,15-18,20-23H2,1-3H3/q+1/b7-5+/t24-/m0/s1.
What are the key properties of [(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium?
[(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium has a molecular weight of 376.65 g/mol, XLogP of 6.86, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium is sourced from PubChem (CID 58163576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).