1-dodecyl-3-(3-methylphenyl)imidazol-1-ium

C22H35N2+ — CID 139178667

IUPAC1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1ccn(-c2cccc(C)c2)c1
InChIInChI=1S/C22H35N2/c1-3-4-5-6-7-8-9-10-11-12-16-23-17-18-24(20-23)22-15-13-14-21(2)19-22/h13-15,17-20H,3-12,16H2,1-2H3/q+1
InChIKeyZGQGZBXBILALKS-UHFFFAOYSA-N
MW327.54 g/mol
LogP5.99
Rot. Bonds12

About 1-dodecyl-3-(3-methylphenyl)imidazol-1-ium

1-dodecyl-3-(3-methylphenyl)imidazol-1-ium (PubChem CID 139178667) has the molecular formula C22H35N2+ and a molecular weight of 327.54 g/mol. Its IUPAC name is 1-dodecyl-3-(3-methylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
PubChem CID139178667
Molecular FormulaC22H35N2+
Molecular Weight327.54 g/mol
Exact Mass327.28
IUPAC Name1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1ccn(-c2cccc(C)c2)c1
InChIInChI=1S/C22H35N2/c1-3-4-5-6-7-8-9-10-11-12-16-23-17-18-24(20-23)22-15-13-14-21(2)19-22/h13-15,17-20H,3-12,16H2,1-2H3/q+1
InChIKeyZGQGZBXBILALKS-UHFFFAOYSA-N
XLogP5.99
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.54
LogP ≤ 55.99
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 1-dodecyl-3-(3-methylphenyl)imidazol-1-ium?
The IUPAC name of 1-dodecyl-3-(3-methylphenyl)imidazol-1-ium (CID 139178667) is 1-dodecyl-3-(3-methylphenyl)imidazol-1-ium.
What is the SMILES notation for 1-dodecyl-3-(3-methylphenyl)imidazol-1-ium?
The canonical SMILES for 1-dodecyl-3-(3-methylphenyl)imidazol-1-ium is CCCCCCCCCCCC[n+]1ccn(-c2cccc(C)c2)c1.
What is the InChIKey of 1-dodecyl-3-(3-methylphenyl)imidazol-1-ium?
The InChIKey is ZGQGZBXBILALKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N2/c1-3-4-5-6-7-8-9-10-11-12-16-23-17-18-24(20-23)22-15-13-14-21(2)19-22/h13-15,17-20H,3-12,16H2,1-2H3/q+1.
What are the key properties of 1-dodecyl-3-(3-methylphenyl)imidazol-1-ium?
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium has a molecular weight of 327.54 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(3-methylphenyl)imidazol-1-ium is sourced from PubChem (CID 139178667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).