1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium

C48H79N2+ — CID 151105497

IUPAC1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(C(CCCCCCCCCCCC)C(C)(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C48H79N2/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-34-40-49-41-42-50(44-49)47(39-33-25-23-21-15-13-11-9-7-5-2)48(3,46-37-31-28-32-38-46)43-45-35-29-27-30-36-45/h27-32,35-38,41-42,44,47H,4-26,33-34,39-40,43H2,1-3H3/q+1
InChIKeyMPAFRFHUCGDCQS-UHFFFAOYSA-N
MW684.17 g/mol
LogP14.70
Rot. Bonds32

About 1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium

1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium (PubChem CID 151105497) has the molecular formula C48H79N2+ and a molecular weight of 684.17 g/mol. Its IUPAC name is 1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium.

Molecular Properties

Compound Name1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
PubChem CID151105497
Molecular FormulaC48H79N2+
Molecular Weight684.17 g/mol
Exact Mass683.62
IUPAC Name1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(C(CCCCCCCCCCCC)C(C)(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C48H79N2/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-34-40-49-41-42-50(44-49)47(39-33-25-23-21-15-13-11-9-7-5-2)48(3,46-37-31-28-32-38-46)43-45-35-29-27-30-36-45/h27-32,35-38,41-42,44,47H,4-26,33-34,39-40,43H2,1-3H3/q+1
InChIKeyMPAFRFHUCGDCQS-UHFFFAOYSA-N
XLogP14.70
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.17
LogP ≤ 514.70
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-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-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium
CID 162142963
1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
CID 151792913
1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium
CID 151340685
1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium
CID 150325533
3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium
CID 90819155
3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium
CID 91186468
2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium
CID 91241520

Frequently Asked Questions

What is the IUPAC name of 1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium?
The IUPAC name of 1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium (CID 151105497) is 1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium.
What is the SMILES notation for 1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium?
The canonical SMILES for 1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium is CCCCCCCCCCCCCCCCC[n+]1ccn(C(CCCCCCCCCCCC)C(C)(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium?
The InChIKey is MPAFRFHUCGDCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H79N2/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-34-40-49-41-42-50(44-49)47(39-33-25-23-21-15-13-11-9-7-5-2)48(3,46-37-31-28-32-38-46)43-45-35-29-27-30-36-45/h27-32,35-38,41-42,44,47H,4-26,33-34,39-40,43H2,1-3H3/q+1.
What are the key properties of 1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium?
1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium has a molecular weight of 684.17 g/mol, XLogP of 14.70, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium is sourced from PubChem (CID 151105497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).