1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium

C37H57N2+ — CID 162142963

IUPAC1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCC[n+]1ccn(C(CCC)C(C)(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H57N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-29-38-30-31-39(33-38)36(24-5-2)37(3,35-27-21-18-22-28-35)32-34-25-19-17-20-26-34/h17-22,25-28,30-31,33,36H,4-16,23-24,29,32H2,1-3H3/q+1
InChIKeyZKEBYLICRIXESH-UHFFFAOYSA-N
MW529.88 g/mol
LogP10.41
Rot. Bonds21

About 1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium

1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium (PubChem CID 162142963) has the molecular formula C37H57N2+ and a molecular weight of 529.88 g/mol. Its IUPAC name is 1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium.

Molecular Properties

Compound Name1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium
PubChem CID162142963
Molecular FormulaC37H57N2+
Molecular Weight529.88 g/mol
Exact Mass529.45
IUPAC Name1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCC[n+]1ccn(C(CCC)C(C)(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H57N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-29-38-30-31-39(33-38)36(24-5-2)37(3,35-27-21-18-22-28-35)32-34-25-19-17-20-26-34/h17-22,25-28,30-31,33,36H,4-16,23-24,29,32H2,1-3H3/q+1
InChIKeyZKEBYLICRIXESH-UHFFFAOYSA-N
XLogP10.41
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.88
LogP ≤ 510.41
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-hexadecyl-3-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazol-1-ium
CID 150881932
1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium
CID 151272636
1-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-tridecylimidazol-3-ium
CID 151999600
1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
CID 151105497
1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium
CID 150175514
1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium
CID 152532514
1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium
CID 151340685
1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
CID 151792913
1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium
CID 150325533
2-(2-methyl-1,2-diphenylhexan-3-yl)-3-tridecyl-1H-imidazol-3-ium
CID 90741390
2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium
CID 91241520
2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium
CID 91369878

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium?
The IUPAC name of 1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium (CID 162142963) is 1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium.
What is the SMILES notation for 1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium?
The canonical SMILES for 1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium is CCCCCCCCCCCCCCC[n+]1ccn(C(CCC)C(C)(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium?
The InChIKey is ZKEBYLICRIXESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-29-38-30-31-39(33-38)36(24-5-2)37(3,35-27-21-18-22-28-35)32-34-25-19-17-20-26-34/h17-22,25-28,30-31,33,36H,4-16,23-24,29,32H2,1-3H3/q+1.
What are the key properties of 1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium?
1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium has a molecular weight of 529.88 g/mol, XLogP of 10.41, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium is sourced from PubChem (CID 162142963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).