1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium

C25H47N2+ — CID 54066950

IUPAC1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCC=CCCCCCCCCc1n(C(C)C)cc[n+]1C
InChIInChI=1S/C25H47N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-26(4)22-23-27(25)24(2)3/h12-13,22-24H,5-11,14-21H2,1-4H3/q+1
InChIKeyMDQVUPIYOSDEHL-UHFFFAOYSA-N
MW375.67 g/mol
LogP7.47
Rot. Bonds17

About 1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium

1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium (PubChem CID 54066950) has the molecular formula C25H47N2+ and a molecular weight of 375.67 g/mol. Its IUPAC name is 1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium
PubChem CID54066950
Molecular FormulaC25H47N2+
Molecular Weight375.67 g/mol
Exact Mass375.37
IUPAC Name1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCC=CCCCCCCCCc1n(C(C)C)cc[n+]1C
InChIInChI=1S/C25H47N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-26(4)22-23-27(25)24(2)3/h12-13,22-24H,5-11,14-21H2,1-4H3/q+1
InChIKeyMDQVUPIYOSDEHL-UHFFFAOYSA-N
XLogP7.47
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.67
LogP ≤ 57.47
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-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium?
The IUPAC name of 1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium (CID 54066950) is 1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium?
The canonical SMILES for 1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium is CCCCCCCCC=CCCCCCCCCc1n(C(C)C)cc[n+]1C.
What is the InChIKey of 1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium?
The InChIKey is MDQVUPIYOSDEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-26(4)22-23-27(25)24(2)3/h12-13,22-24H,5-11,14-21H2,1-4H3/q+1.
What are the key properties of 1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium?
1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium has a molecular weight of 375.67 g/mol, XLogP of 7.47, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-octadec-9-enyl-3-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 54066950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).