6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide

C29H32BrN3O — CID 15516746

IUPAC6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide
SMILESCc1n(CCCCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C29H31N3O.BrH/c1-24-31(21-22-32(24)23-25-13-5-2-6-14-25)20-12-11-19-29(28(30)33,26-15-7-3-8-16-26)27-17-9-4-10-18-27;/h2-10,13-18,21-22H,11-12,19-20,23H2,1H3,(H-,30,33);1H
InChIKeyYCCGNTHDBNFYKH-UHFFFAOYSA-N
MW518.50 g/mol
LogP1.78
Rot. Bonds10

About 6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide

6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide (PubChem CID 15516746) has the molecular formula C29H32BrN3O and a molecular weight of 518.50 g/mol. Its IUPAC name is 6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide.

Molecular Properties

Compound Name6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide
PubChem CID15516746
Molecular FormulaC29H32BrN3O
Molecular Weight518.50 g/mol
Exact Mass517.17
IUPAC Name6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide
SMILESCc1n(CCCCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C29H31N3O.BrH/c1-24-31(21-22-32(24)23-25-13-5-2-6-14-25)20-12-11-19-29(28(30)33,26-15-7-3-8-16-26)27-17-9-4-10-18-27;/h2-10,13-18,21-22H,11-12,19-20,23H2,1H3,(H-,30,33);1H
InChIKeyYCCGNTHDBNFYKH-UHFFFAOYSA-N
XLogP1.78
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide?
The IUPAC name of 6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide (CID 15516746) is 6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide.
What is the SMILES notation for 6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide?
The canonical SMILES for 6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide is Cc1n(CCCCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1ccccc1.[Br-].
What is the InChIKey of 6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide?
The InChIKey is YCCGNTHDBNFYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O.BrH/c1-24-31(21-22-32(24)23-25-13-5-2-6-14-25)20-12-11-19-29(28(30)33,26-15-7-3-8-16-26)27-17-9-4-10-18-27;/h2-10,13-18,21-22H,11-12,19-20,23H2,1H3,(H-,30,33);1H.
What are the key properties of 6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide?
6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide has a molecular weight of 518.50 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylhexanamide bromide is sourced from PubChem (CID 15516746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).