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

C24H27BrN2O3 — CID 56728383

IUPAC2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2CCCCC3)cc1OC.[Br-]
InChIInChI=1S/C24H27N2O3.BrH/c1-28-22-13-12-19(15-23(22)29-2)20-16-25(24-11-7-4-8-14-26(20)24)17-21(27)18-9-5-3-6-10-18;/h3,5-6,9-10,12-13,15-16H,4,7-8,11,14,17H2,1-2H3;1H/q+1;/p-1
InChIKeyDGIHAPLBFNNDRM-UHFFFAOYSA-M
MW471.40 g/mol
LogP1.07
Rot. Bonds6

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

2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 56728383) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID56728383
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2CCCCC3)cc1OC.[Br-]
InChIInChI=1S/C24H27N2O3.BrH/c1-28-22-13-12-19(15-23(22)29-2)20-16-25(24-11-7-4-8-14-26(20)24)17-21(27)18-9-5-3-6-10-18;/h3,5-6,9-10,12-13,15-16H,4,7-8,11,14,17H2,1-2H3;1H/q+1;/p-1
InChIKeyDGIHAPLBFNNDRM-UHFFFAOYSA-M
XLogP1.07
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 2326863
2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 45135581
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 2027063
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 1416598
1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
CID 44662656
methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate
CID 24998206
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride
CID 46877452
1-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
CID 56726113
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide
CID 1423422
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide
CID 1400118
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 1397853
N-[4-[1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-3-yl]phenyl]prop-2-enamide bromide
CID 163409419

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide (CID 56728383) is 2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide is COc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2CCCCC3)cc1OC.[Br-].
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is DGIHAPLBFNNDRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2O3.BrH/c1-28-22-13-12-19(15-23(22)29-2)20-16-25(24-11-7-4-8-14-26(20)24)17-21(27)18-9-5-3-6-10-18;/h3,5-6,9-10,12-13,15-16H,4,7-8,11,14,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide?
2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 471.40 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 56728383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).