4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide

C27H29Br2N3O — CID 10008218

IUPAC4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide
SMILESCC1=[N+](Cc2ccc(Br)cc2)CCN1CCC(C(N)=O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H28BrN3O.BrH/c1-21-30(18-19-31(21)20-22-12-14-25(28)15-13-22)17-16-27(26(29)32,23-8-4-2-5-9-23)24-10-6-3-7-11-24;/h2-15H,16-20H2,1H3,(H-,29,32);1H
InChIKeyBIVYIHQSSDXREB-UHFFFAOYSA-N
MW571.36 g/mol
LogP1.56
Rot. Bonds8

About 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide

4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide (PubChem CID 10008218) has the molecular formula C27H29Br2N3O and a molecular weight of 571.36 g/mol. Its IUPAC name is 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide.

Molecular Properties

Compound Name4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide
PubChem CID10008218
Molecular FormulaC27H29Br2N3O
Molecular Weight571.36 g/mol
Exact Mass569.07
IUPAC Name4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide
SMILESCC1=[N+](Cc2ccc(Br)cc2)CCN1CCC(C(N)=O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H28BrN3O.BrH/c1-21-30(18-19-31(21)20-22-12-14-25(28)15-13-22)17-16-27(26(29)32,23-8-4-2-5-9-23)24-10-6-3-7-11-24;/h2-15H,16-20H2,1H3,(H-,29,32);1H
InChIKeyBIVYIHQSSDXREB-UHFFFAOYSA-N
XLogP1.56
TPSA49.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide?
The IUPAC name of 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide (CID 10008218) is 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide.
What is the SMILES notation for 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide?
The canonical SMILES for 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide is CC1=[N+](Cc2ccc(Br)cc2)CCN1CCC(C(N)=O)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide?
The InChIKey is BIVYIHQSSDXREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O.BrH/c1-21-30(18-19-31(21)20-22-12-14-25(28)15-13-22)17-16-27(26(29)32,23-8-4-2-5-9-23)24-10-6-3-7-11-24;/h2-15H,16-20H2,1H3,(H-,29,32);1H.
What are the key properties of 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide?
4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide has a molecular weight of 571.36 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide is sourced from PubChem (CID 10008218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).