2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium

C25H49N2+ — CID 87897126

IUPAC2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)C)c1C
InChIInChI=1S/C25H49N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-22-23-27(24(2)3)25(26)4/h22-24H,5-21H2,1-4H3/q+1
InChIKeyYDURMVLORWOYFJ-UHFFFAOYSA-N
MW377.68 g/mol
LogP7.93
Rot. Bonds18

About 2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium

2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium (PubChem CID 87897126) has the molecular formula C25H49N2+ and a molecular weight of 377.68 g/mol. Its IUPAC name is 2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
PubChem CID87897126
Molecular FormulaC25H49N2+
Molecular Weight377.68 g/mol
Exact Mass377.39
IUPAC Name2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)C)c1C
InChIInChI=1S/C25H49N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-22-23-27(24(2)3)25(26)4/h22-24H,5-21H2,1-4H3/q+1
InChIKeyYDURMVLORWOYFJ-UHFFFAOYSA-N
XLogP7.93
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.68
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium?
The IUPAC name of 2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium (CID 87897126) is 2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium?
The canonical SMILES for 2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium is CCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)C)c1C.
What is the InChIKey of 2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium?
The InChIKey is YDURMVLORWOYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-22-23-27(24(2)3)25(26)4/h22-24H,5-21H2,1-4H3/q+1.
What are the key properties of 2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium?
2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium has a molecular weight of 377.68 g/mol, XLogP of 7.93, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 87897126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).