2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium

C39H61N2+ — CID 91241520

IUPAC2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC(c1[nH]cc[n+]1CCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C39H60N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-24-30-37(38-40-31-33-41(38)32-25-7-5-2)39(3,36-28-22-19-23-29-36)34-35-26-20-18-21-27-35/h18-23,26-29,31,33,37H,4-17,24-25,30,32,34H2,1-3H3/p+1
InChIKeyFWZOCUYXEAPYCE-UHFFFAOYSA-O
MW557.93 g/mol
LogP11.26
Rot. Bonds23

About 2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium

2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium (PubChem CID 91241520) has the molecular formula C39H61N2+ and a molecular weight of 557.93 g/mol. Its IUPAC name is 2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium
PubChem CID91241520
Molecular FormulaC39H61N2+
Molecular Weight557.93 g/mol
Exact Mass557.48
IUPAC Name2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC(c1[nH]cc[n+]1CCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C39H60N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-24-30-37(38-40-31-33-41(38)32-25-7-5-2)39(3,36-28-22-19-23-29-36)34-35-26-20-18-21-27-35/h18-23,26-29,31,33,37H,4-17,24-25,30,32,34H2,1-3H3/p+1
InChIKeyFWZOCUYXEAPYCE-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

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-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
2-(2-methyl-1,2-diphenylpentan-3-yl)-3-octadecyl-1H-imidazol-3-ium
CID 90852487

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium?
The IUPAC name of 2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium (CID 91241520) is 2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium?
The canonical SMILES for 2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCC(c1[nH]cc[n+]1CCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium?
The InChIKey is FWZOCUYXEAPYCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H60N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-24-30-37(38-40-31-33-41(38)32-25-7-5-2)39(3,36-28-22-19-23-29-36)34-35-26-20-18-21-27-35/h18-23,26-29,31,33,37H,4-17,24-25,30,32,34H2,1-3H3/p+1.
What are the key properties of 2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium?
2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-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-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium is sourced from PubChem (CID 91241520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).