1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide

C22H22BrClN2O — CID 12005559

IUPAC1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C22H22ClN2O.BrH/c23-19-12-10-18(11-13-19)21(26)16-24-15-20(17-7-3-1-4-8-17)25-14-6-2-5-9-22(24)25;/h1,3-4,7-8,10-13,15H,2,5-6,9,14,16H2;1H/q+1;/p-1
InChIKeyIPOJSILAHONNGF-UHFFFAOYSA-M
MW445.79 g/mol
LogP1.71
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide

1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide (PubChem CID 12005559) has the molecular formula C22H22BrClN2O and a molecular weight of 445.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide
PubChem CID12005559
Molecular FormulaC22H22BrClN2O
Molecular Weight445.79 g/mol
Exact Mass444.06
IUPAC Name1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C22H22ClN2O.BrH/c23-19-12-10-18(11-13-19)21(26)16-24-15-20(17-7-3-1-4-8-17)25-14-6-2-5-9-22(24)25;/h1,3-4,7-8,10-13,15H,2,5-6,9,14,16H2;1H/q+1;/p-1
InChIKeyIPOJSILAHONNGF-UHFFFAOYSA-M
XLogP1.71
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.79
LogP ≤ 51.71
H-Bond Donors ≤ 50
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 1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide (CID 12005559) is 1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide is O=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide?
The InChIKey is IPOJSILAHONNGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22ClN2O.BrH/c23-19-12-10-18(11-13-19)21(26)16-24-15-20(17-7-3-1-4-8-17)25-14-6-2-5-9-22(24)25;/h1,3-4,7-8,10-13,15H,2,5-6,9,14,16H2;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide?
1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide has a molecular weight of 445.79 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 12005559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).