3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium

C37H57N2+ — CID 91087582

IUPAC3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCC[n+]1cc[nH]c1C(CCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C37H56N2/c1-4-6-8-10-12-13-15-23-30-39-31-29-38-36(39)35(28-22-14-11-9-7-5-2)37(3,34-26-20-17-21-27-34)32-33-24-18-16-19-25-33/h16-21,24-27,29,31,35H,4-15,22-23,28,30,32H2,1-3H3/p+1
InChIKeyBHUCMZHHZVGDTJ-UHFFFAOYSA-O
MW529.88 g/mol
LogP10.48
Rot. Bonds21

About 3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium

3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium (PubChem CID 91087582) has the molecular formula C37H57N2+ and a molecular weight of 529.88 g/mol. Its IUPAC name is 3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium
PubChem CID91087582
Molecular FormulaC37H57N2+
Molecular Weight529.88 g/mol
Exact Mass529.45
IUPAC Name3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCC[n+]1cc[nH]c1C(CCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C37H56N2/c1-4-6-8-10-12-13-15-23-30-39-31-29-38-36(39)35(28-22-14-11-9-7-5-2)37(3,34-26-20-17-21-27-34)32-33-24-18-16-19-25-33/h16-21,24-27,29,31,35H,4-15,22-23,28,30,32H2,1-3H3/p+1
InChIKeyBHUCMZHHZVGDTJ-UHFFFAOYSA-O
XLogP10.48
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.88
LogP ≤ 510.48
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-decyl-2-(2-methyl-1,2-diphenylundecan-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-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 3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium?
The IUPAC name of 3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium (CID 91087582) is 3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium?
The canonical SMILES for 3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium is CCCCCCCCCC[n+]1cc[nH]c1C(CCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium?
The InChIKey is BHUCMZHHZVGDTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H56N2/c1-4-6-8-10-12-13-15-23-30-39-31-29-38-36(39)35(28-22-14-11-9-7-5-2)37(3,34-26-20-17-21-27-34)32-33-24-18-16-19-25-33/h16-21,24-27,29,31,35H,4-15,22-23,28,30,32H2,1-3H3/p+1.
What are the key properties of 3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium?
3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium has a molecular weight of 529.88 g/mol, XLogP of 10.48, 21 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-2-(2-methyl-1,2-diphenylundecan-3-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 91087582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).