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

C22H22BrClN2O — CID 16681988

IUPAC2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2)c1ccccc1.[Br-]
InChIInChI=1S/C22H22ClN2O.BrH/c23-19-12-10-17(11-13-19)20-15-24(22-9-5-2-6-14-25(20)22)16-21(26)18-7-3-1-4-8-18;/h1,3-4,7-8,10-13,15H,2,5-6,9,14,16H2;1H/q+1;/p-1
InChIKeyRKNRQZOEVPMUQT-UHFFFAOYSA-M
MW445.79 g/mol
LogP1.71
Rot. Bonds4

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

2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 16681988) has the molecular formula C22H22BrClN2O and a molecular weight of 445.79 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID16681988
Molecular FormulaC22H22BrClN2O
Molecular Weight445.79 g/mol
Exact Mass444.06
IUPAC Name2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2)c1ccccc1.[Br-]
InChIInChI=1S/C22H22ClN2O.BrH/c23-19-12-10-17(11-13-19)20-15-24(22-9-5-2-6-14-25(20)22)16-21(26)18-7-3-1-4-8-18;/h1,3-4,7-8,10-13,15H,2,5-6,9,14,16H2;1H/q+1;/p-1
InChIKeyRKNRQZOEVPMUQT-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 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide (CID 16681988) is 2-[3-(4-chlorophenyl)-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-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide is O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2)c1ccccc1.[Br-].
What is the InChIKey of 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is RKNRQZOEVPMUQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22ClN2O.BrH/c23-19-12-10-17(11-13-19)20-15-24(22-9-5-2-6-14-25(20)22)16-21(26)18-7-3-1-4-8-18;/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 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide?
2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone 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 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 16681988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).