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

C27H29BrN3O+ — CID 10008219

IUPAC4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide
SMILESCC1=[N+](Cc2ccc(Br)cc2)CCN1CCC(C(N)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28BrN3O/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)/p+1
InChIKeyHYUXKKHBUFMIFR-UHFFFAOYSA-O
MW491.45 g/mol
LogP4.56
Rot. Bonds8

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

4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide (PubChem CID 10008219) has the molecular formula C27H29BrN3O+ and a molecular weight of 491.45 g/mol. Its IUPAC name is 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide.

Molecular Properties

Compound Name4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide
PubChem CID10008219
Molecular FormulaC27H29BrN3O+
Molecular Weight491.45 g/mol
Exact Mass490.15
IUPAC Name4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide
SMILESCC1=[N+](Cc2ccc(Br)cc2)CCN1CCC(C(N)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28BrN3O/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)/p+1
InChIKeyHYUXKKHBUFMIFR-UHFFFAOYSA-O
XLogP4.56
TPSA49.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 54.56
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?
The IUPAC name of 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide (CID 10008219) is 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide.
What is the SMILES notation for 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide?
The canonical SMILES for 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide is CC1=[N+](Cc2ccc(Br)cc2)CCN1CCC(C(N)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide?
The InChIKey is HYUXKKHBUFMIFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28BrN3O/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)/p+1.
What are the key properties of 4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide?
4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide has a molecular weight of 491.45 g/mol, XLogP of 4.56, 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 is sourced from PubChem (CID 10008219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).