1-decyl-2-methyl-3-undecylimidazol-3-ium

C25H49N2+ — CID 87809512

IUPAC1-decyl-2-methyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCC[n+]1ccn(CCCCCCCCCC)c1C
InChIInChI=1S/C25H49N2/c1-4-6-8-10-12-14-16-18-20-22-27-24-23-26(25(27)3)21-19-17-15-13-11-9-7-5-2/h23-24H,4-22H2,1-3H3/q+1
InChIKeyUBUPKVCYYDFYIR-UHFFFAOYSA-N
MW377.68 g/mol
LogP7.76
Rot. Bonds19

About 1-decyl-2-methyl-3-undecylimidazol-3-ium

1-decyl-2-methyl-3-undecylimidazol-3-ium (PubChem CID 87809512) has the molecular formula C25H49N2+ and a molecular weight of 377.68 g/mol. Its IUPAC name is 1-decyl-2-methyl-3-undecylimidazol-3-ium.

Molecular Properties

Compound Name1-decyl-2-methyl-3-undecylimidazol-3-ium
PubChem CID87809512
Molecular FormulaC25H49N2+
Molecular Weight377.68 g/mol
Exact Mass377.39
IUPAC Name1-decyl-2-methyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCC[n+]1ccn(CCCCCCCCCC)c1C
InChIInChI=1S/C25H49N2/c1-4-6-8-10-12-14-16-18-20-22-27-24-23-26(25(27)3)21-19-17-15-13-11-9-7-5-2/h23-24H,4-22H2,1-3H3/q+1
InChIKeyUBUPKVCYYDFYIR-UHFFFAOYSA-N
XLogP7.76
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.68
LogP ≤ 57.76
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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Related Compounds

1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654
1,3-didecyl-2-methylimidazol-1-ium iodide
CID 140989059
1-butyl-3-dodecyl-2-methylimidazol-3-ium
CID 87805298
1-butyl-2-methyl-3-pentadecylimidazol-3-ium
CID 87809259

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2-methyl-3-undecylimidazol-3-ium?
The IUPAC name of 1-decyl-2-methyl-3-undecylimidazol-3-ium (CID 87809512) is 1-decyl-2-methyl-3-undecylimidazol-3-ium.
What is the SMILES notation for 1-decyl-2-methyl-3-undecylimidazol-3-ium?
The canonical SMILES for 1-decyl-2-methyl-3-undecylimidazol-3-ium is CCCCCCCCCCC[n+]1ccn(CCCCCCCCCC)c1C.
What is the InChIKey of 1-decyl-2-methyl-3-undecylimidazol-3-ium?
The InChIKey is UBUPKVCYYDFYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N2/c1-4-6-8-10-12-14-16-18-20-22-27-24-23-26(25(27)3)21-19-17-15-13-11-9-7-5-2/h23-24H,4-22H2,1-3H3/q+1.
What are the key properties of 1-decyl-2-methyl-3-undecylimidazol-3-ium?
1-decyl-2-methyl-3-undecylimidazol-3-ium has a molecular weight of 377.68 g/mol, XLogP of 7.76, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-methyl-3-undecylimidazol-3-ium is sourced from PubChem (CID 87809512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).