3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium

C41H65N2+ — CID 91186468

IUPAC3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(c1[nH]cc[n+]1CCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C41H64N2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-26-32-39(40-42-33-35-43(40)34-27-9-7-5-2)41(3,38-30-24-21-25-31-38)36-37-28-22-20-23-29-37/h20-25,28-31,33,35,39H,4-19,26-27,32,34,36H2,1-3H3/p+1
InChIKeyYREXZGKVSMOIHT-UHFFFAOYSA-O
MW585.99 g/mol
LogP12.04
Rot. Bonds25

About 3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium

3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium (PubChem CID 91186468) has the molecular formula C41H65N2+ and a molecular weight of 585.99 g/mol. Its IUPAC name is 3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium
PubChem CID91186468
Molecular FormulaC41H65N2+
Molecular Weight585.99 g/mol
Exact Mass585.51
IUPAC Name3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(c1[nH]cc[n+]1CCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C41H64N2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-26-32-39(40-42-33-35-43(40)34-27-9-7-5-2)41(3,38-30-24-21-25-31-38)36-37-28-22-20-23-29-37/h20-25,28-31,33,35,39H,4-19,26-27,32,34,36H2,1-3H3/p+1
InChIKeyYREXZGKVSMOIHT-UHFFFAOYSA-O
XLogP12.04
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.99
LogP ≤ 512.04
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-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium with MolForge

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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
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
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-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium?
The IUPAC name of 3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium (CID 91186468) is 3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium?
The canonical SMILES for 3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC(c1[nH]cc[n+]1CCCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium?
The InChIKey is YREXZGKVSMOIHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H64N2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-26-32-39(40-42-33-35-43(40)34-27-9-7-5-2)41(3,38-30-24-21-25-31-38)36-37-28-22-20-23-29-37/h20-25,28-31,33,35,39H,4-19,26-27,32,34,36H2,1-3H3/p+1.
What are the key properties of 3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium?
3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium has a molecular weight of 585.99 g/mol, XLogP of 12.04, 25 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 91186468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).