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

C23H25BrN2O — CID 2873634

IUPAC1-(4-methylphenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C23H25N2O.BrH/c1-18-11-13-20(14-12-18)22(26)17-24-16-21(19-8-4-2-5-9-19)25-15-7-3-6-10-23(24)25;/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17H2,1H3;1H/q+1;/p-1
InChIKeyWSKPYKXAYSMOBZ-UHFFFAOYSA-M
MW425.37 g/mol
LogP1.36
Rot. Bonds4

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

1-(4-methylphenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide (PubChem CID 2873634) has the molecular formula C23H25BrN2O and a molecular weight of 425.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-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-methylphenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide
PubChem CID2873634
Molecular FormulaC23H25BrN2O
Molecular Weight425.37 g/mol
Exact Mass424.12
IUPAC Name1-(4-methylphenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C23H25N2O.BrH/c1-18-11-13-20(14-12-18)22(26)17-24-16-21(19-8-4-2-5-9-19)25-15-7-3-6-10-23(24)25;/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17H2,1H3;1H/q+1;/p-1
InChIKeyWSKPYKXAYSMOBZ-UHFFFAOYSA-M
XLogP1.36
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 51.36
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-methylphenyl)-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-methylphenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide (CID 2873634) is 1-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide is Cc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1.[Br-].
What is the InChIKey of 1-(4-methylphenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide?
The InChIKey is WSKPYKXAYSMOBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O.BrH/c1-18-11-13-20(14-12-18)22(26)17-24-16-21(19-8-4-2-5-9-19)25-15-7-3-6-10-23(24)25;/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methylphenyl)-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)ethanone bromide?
1-(4-methylphenyl)-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 425.37 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-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 2873634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).