1-heptadec-9-enyl-3-methylimidazol-3-ium

C21H39N2+ — CID 58781767

IUPAC1-heptadec-9-enyl-3-methylimidazol-3-ium
SMILESCCCCCCCC=CCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C21H39N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-22(2)21-23/h9-10,19-21H,3-8,11-18H2,1-2H3/q+1
InChIKeyJVEYNSYDWFEKOR-UHFFFAOYSA-N
MW319.56 g/mol
LogP5.96
Rot. Bonds15

About 1-heptadec-9-enyl-3-methylimidazol-3-ium

1-heptadec-9-enyl-3-methylimidazol-3-ium (PubChem CID 58781767) has the molecular formula C21H39N2+ and a molecular weight of 319.56 g/mol. Its IUPAC name is 1-heptadec-9-enyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-heptadec-9-enyl-3-methylimidazol-3-ium
PubChem CID58781767
Molecular FormulaC21H39N2+
Molecular Weight319.56 g/mol
Exact Mass319.31
IUPAC Name1-heptadec-9-enyl-3-methylimidazol-3-ium
SMILESCCCCCCCC=CCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C21H39N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-22(2)21-23/h9-10,19-21H,3-8,11-18H2,1-2H3/q+1
InChIKeyJVEYNSYDWFEKOR-UHFFFAOYSA-N
XLogP5.96
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.56
LogP ≤ 55.96
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-heptadec-9-enyl-3-methylimidazol-3-ium?
The IUPAC name of 1-heptadec-9-enyl-3-methylimidazol-3-ium (CID 58781767) is 1-heptadec-9-enyl-3-methylimidazol-3-ium.
What is the SMILES notation for 1-heptadec-9-enyl-3-methylimidazol-3-ium?
The canonical SMILES for 1-heptadec-9-enyl-3-methylimidazol-3-ium is CCCCCCCC=CCCCCCCCCn1cc[n+](C)c1.
What is the InChIKey of 1-heptadec-9-enyl-3-methylimidazol-3-ium?
The InChIKey is JVEYNSYDWFEKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-22(2)21-23/h9-10,19-21H,3-8,11-18H2,1-2H3/q+1.
What are the key properties of 1-heptadec-9-enyl-3-methylimidazol-3-ium?
1-heptadec-9-enyl-3-methylimidazol-3-ium has a molecular weight of 319.56 g/mol, XLogP of 5.96, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadec-9-enyl-3-methylimidazol-3-ium is sourced from PubChem (CID 58781767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).