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

C24H27BrN2O — CID 2874834

IUPAC1-(4-methylphenyl)-2-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C24H27N2O.BrH/c1-18-7-11-20(12-8-18)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)21-13-9-19(2)10-14-21;/h7-14,16H,3-6,15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyANJFSNNPLUNHIK-UHFFFAOYSA-M
MW439.40 g/mol
LogP1.67
Rot. Bonds4

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

1-(4-methylphenyl)-2-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide (PubChem CID 2874834) has the molecular formula C24H27BrN2O and a molecular weight of 439.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[3-(4-methylphenyl)-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-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide
PubChem CID2874834
Molecular FormulaC24H27BrN2O
Molecular Weight439.40 g/mol
Exact Mass438.13
IUPAC Name1-(4-methylphenyl)-2-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C24H27N2O.BrH/c1-18-7-11-20(12-8-18)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)21-13-9-19(2)10-14-21;/h7-14,16H,3-6,15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyANJFSNNPLUNHIK-UHFFFAOYSA-M
XLogP1.67
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 51.67
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-(4-methylphenyl)-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-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide (CID 2874834) is 1-(4-methylphenyl)-2-[3-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide is Cc1ccc(C(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCCCC3)cc1.[Br-].
What is the InChIKey of 1-(4-methylphenyl)-2-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide?
The InChIKey is ANJFSNNPLUNHIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2O.BrH/c1-18-7-11-20(12-8-18)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)21-13-9-19(2)10-14-21;/h7-14,16H,3-6,15,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methylphenyl)-2-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide?
1-(4-methylphenyl)-2-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide has a molecular weight of 439.40 g/mol, XLogP of 1.67, 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-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 2874834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).