2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium

C39H53N2+ — CID 90730857

IUPAC2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCC(c1[nH]cc[n+]1-c1ccccc1)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C39H52N2/c1-3-4-5-6-7-8-9-10-11-12-13-23-30-37(38-40-31-32-41(38)36-28-21-16-22-29-36)39(2,35-26-19-15-20-27-35)33-34-24-17-14-18-25-34/h14-22,24-29,31-32,37H,3-13,23,30,33H2,1-2H3/p+1
InChIKeyGWCYNYAKHKJGBG-UHFFFAOYSA-O
MW549.87 g/mol
LogP10.67
Rot. Bonds19

About 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium

2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium (PubChem CID 90730857) has the molecular formula C39H53N2+ and a molecular weight of 549.87 g/mol. Its IUPAC name is 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium
PubChem CID90730857
Molecular FormulaC39H53N2+
Molecular Weight549.87 g/mol
Exact Mass549.42
IUPAC Name2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCC(c1[nH]cc[n+]1-c1ccccc1)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C39H52N2/c1-3-4-5-6-7-8-9-10-11-12-13-23-30-37(38-40-31-32-41(38)36-28-21-16-22-29-36)39(2,35-26-19-15-20-27-35)33-34-24-17-14-18-25-34/h14-22,24-29,31-32,37H,3-13,23,30,33H2,1-2H3/p+1
InChIKeyGWCYNYAKHKJGBG-UHFFFAOYSA-O
XLogP10.67
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.87
LogP ≤ 510.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium
CID 91369878
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
2-(2-methyl-1,2-diphenylundecan-3-yl)-3-pentyl-1H-imidazol-3-ium
CID 91519557
2-(2-methyl-1,2-diphenyltridecan-3-yl)-3-nonyl-1H-imidazol-3-ium
CID 90993905
3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium
CID 91087582
3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium
CID 91046222
2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-propyl-1H-imidazol-3-ium
CID 91536510
2-(2-methyl-1,2-diphenylpentadecan-3-yl)-3-propyl-1H-imidazol-3-ium
CID 90912693
2-(2-methyl-1,2-diphenylhexan-3-yl)-3-tridecyl-1H-imidazol-3-ium
CID 90741390
3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium
CID 90909716

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium?
The IUPAC name of 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium (CID 90730857) is 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium?
The canonical SMILES for 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCC(c1[nH]cc[n+]1-c1ccccc1)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium?
The InChIKey is GWCYNYAKHKJGBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H52N2/c1-3-4-5-6-7-8-9-10-11-12-13-23-30-37(38-40-31-32-41(38)36-28-21-16-22-29-36)39(2,35-26-19-15-20-27-35)33-34-24-17-14-18-25-34/h14-22,24-29,31-32,37H,3-13,23,30,33H2,1-2H3/p+1.
What are the key properties of 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium?
2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium has a molecular weight of 549.87 g/mol, XLogP of 10.67, 19 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-phenyl-1H-imidazol-3-ium is sourced from PubChem (CID 90730857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).