2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium

C39H61N2+ — CID 90852487

IUPAC2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1C(CC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C39H60N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-41-33-31-40-38(41)37(5-2)39(3,36-29-24-21-25-30-36)34-35-27-22-20-23-28-35/h20-25,27-31,33,37H,4-19,26,32,34H2,1-3H3/p+1
InChIKeyAIZCAGMONSZSNR-UHFFFAOYSA-O
MW557.93 g/mol
LogP11.26
Rot. Bonds23

About 2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium

2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium (PubChem CID 90852487) has the molecular formula C39H61N2+ and a molecular weight of 557.93 g/mol. Its IUPAC name is 2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium
PubChem CID90852487
Molecular FormulaC39H61N2+
Molecular Weight557.93 g/mol
Exact Mass557.48
IUPAC Name2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1C(CC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C39H60N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-41-33-31-40-38(41)37(5-2)39(3,36-29-24-21-25-30-36)34-35-27-22-20-23-28-35/h20-25,27-31,33,37H,4-19,26,32,34H2,1-3H3/p+1
InChIKeyAIZCAGMONSZSNR-UHFFFAOYSA-O
XLogP11.26
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.93
LogP ≤ 511.26
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

3-heptadecyl-2-(2-methyl-1,2-diphenylpentan-3-yl)-1H-imidazol-3-ium
CID 90909716
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
2-(2-methyl-1,2-diphenylhexan-3-yl)-3-tridecyl-1H-imidazol-3-ium
CID 90741390
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium?
The IUPAC name of 2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium (CID 90852487) is 2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium?
The canonical SMILES for 2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1C(CC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium?
The InChIKey is AIZCAGMONSZSNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H60N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-41-33-31-40-38(41)37(5-2)39(3,36-29-24-21-25-30-36)34-35-27-22-20-23-28-35/h20-25,27-31,33,37H,4-19,26,32,34H2,1-3H3/p+1.
What are the key properties of 2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium?
2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium has a molecular weight of 557.93 g/mol, XLogP of 11.26, 23 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-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium is sourced from PubChem (CID 90852487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).