2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium

C56H95N2+ — CID 91369878

IUPAC2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1C(CCCCCCCCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C56H94N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42-49-58-50-48-57-55(58)54(56(3,53-45-39-36-40-46-53)51-52-43-37-35-38-44-52)47-41-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-40,43-46,48,50,54H,4-34,41-42,47,49,51H2,1-3H3/p+1
InChIKeyPUBHZXJWSFMDBG-UHFFFAOYSA-O
MW796.39 g/mol
LogP17.89
Rot. Bonds40

About 2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium

2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium (PubChem CID 91369878) has the molecular formula C56H95N2+ and a molecular weight of 796.39 g/mol. Its IUPAC name is 2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium
PubChem CID91369878
Molecular FormulaC56H95N2+
Molecular Weight796.39 g/mol
Exact Mass795.75
IUPAC Name2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1C(CCCCCCCCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C56H94N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42-49-58-50-48-57-55(58)54(56(3,53-45-39-36-40-46-53)51-52-43-37-35-38-44-52)47-41-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-40,43-46,48,50,54H,4-34,41-42,47,49,51H2,1-3H3/p+1
InChIKeyPUBHZXJWSFMDBG-UHFFFAOYSA-O
XLogP17.89
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.39
LogP ≤ 517.89
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 2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium with MolForge

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Launch Full Analysis

Related Compounds

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
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-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium?
The IUPAC name of 2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium (CID 91369878) is 2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium?
The canonical SMILES for 2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1C(CCCCCCCCCCCCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium?
The InChIKey is PUBHZXJWSFMDBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H94N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42-49-58-50-48-57-55(58)54(56(3,53-45-39-36-40-46-53)51-52-43-37-35-38-44-52)47-41-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-40,43-46,48,50,54H,4-34,41-42,47,49,51H2,1-3H3/p+1.
What are the key properties of 2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium?
2-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium has a molecular weight of 796.39 g/mol, XLogP of 17.89, 40 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-diphenylhenicosan-3-yl)-3-nonadecyl-1H-imidazol-3-ium is sourced from PubChem (CID 91369878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).