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

C24H27BrN2O3 — CID 21203176

IUPAC1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C24H27N2O3.BrH/c1-28-20-11-7-18(8-12-20)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)19-9-13-21(29-2)14-10-19;/h7-14,16H,3-6,15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyFONVZHMJZUWVIU-UHFFFAOYSA-M
MW471.40 g/mol
LogP1.07
Rot. Bonds6

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

1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide (PubChem CID 21203176) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide
PubChem CID21203176
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Name1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C24H27N2O3.BrH/c1-28-20-11-7-18(8-12-20)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)19-9-13-21(29-2)14-10-19;/h7-14,16H,3-6,15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyFONVZHMJZUWVIU-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide (CID 21203176) is 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-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-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide is COc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCCC3)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide?
The InChIKey is FONVZHMJZUWVIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2O3.BrH/c1-28-20-11-7-18(8-12-20)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)19-9-13-21(29-2)14-10-19;/h7-14,16H,3-6,15,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide?
1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone 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 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 21203176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).