3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium

C48H79N2+ — CID 91046222

IUPAC3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(c1[nH]cc[n+]1CCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C48H78N2/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-33-39-46(48(3,45-37-31-28-32-38-45)43-44-35-29-27-30-36-44)47-49-40-42-50(47)41-34-26-24-22-15-13-11-9-7-5-2/h27-32,35-38,40,42,46H,4-26,33-34,39,41,43H2,1-3H3/p+1
InChIKeyZALODLZZCHZKGS-UHFFFAOYSA-O
MW684.17 g/mol
LogP14.77
Rot. Bonds32

About 3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium

3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium (PubChem CID 91046222) has the molecular formula C48H79N2+ and a molecular weight of 684.17 g/mol. Its IUPAC name is 3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium
PubChem CID91046222
Molecular FormulaC48H79N2+
Molecular Weight684.17 g/mol
Exact Mass683.62
IUPAC Name3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(c1[nH]cc[n+]1CCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C48H78N2/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-33-39-46(48(3,45-37-31-28-32-38-45)43-44-35-29-27-30-36-44)47-49-40-42-50(47)41-34-26-24-22-15-13-11-9-7-5-2/h27-32,35-38,40,42,46H,4-26,33-34,39,41,43H2,1-3H3/p+1
InChIKeyZALODLZZCHZKGS-UHFFFAOYSA-O
XLogP14.77
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.17
LogP ≤ 514.77
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'}

Analyze 3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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 3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium?
The IUPAC name of 3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium (CID 91046222) is 3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium?
The canonical SMILES for 3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC(c1[nH]cc[n+]1CCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium?
The InChIKey is ZALODLZZCHZKGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H78N2/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-33-39-46(48(3,45-37-31-28-32-38-45)43-44-35-29-27-30-36-44)47-49-40-42-50(47)41-34-26-24-22-15-13-11-9-7-5-2/h27-32,35-38,40,42,46H,4-26,33-34,39,41,43H2,1-3H3/p+1.
What are the key properties of 3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium?
3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium has a molecular weight of 684.17 g/mol, XLogP of 14.77, 32 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 91046222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).