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

C21H23BrN2O — CID 15885886

IUPAC1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCOc1ccc(-n2cc(-c3ccccc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H23N2O.BrH/c1-24-19-13-11-18(12-14-19)23-16-20(17-8-4-2-5-9-17)22-15-7-3-6-10-21(22)23;/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3;1H/q+1;/p-1
InChIKeyKMTBKDUQCYCVCZ-UHFFFAOYSA-M
MW399.33 g/mol
LogP1.17
Rot. Bonds3

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

1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 15885886) has the molecular formula C21H23BrN2O and a molecular weight of 399.33 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID15885886
Molecular FormulaC21H23BrN2O
Molecular Weight399.33 g/mol
Exact Mass398.10
IUPAC Name1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCOc1ccc(-n2cc(-c3ccccc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H23N2O.BrH/c1-24-19-13-11-18(12-14-19)23-16-20(17-8-4-2-5-9-17)22-15-7-3-6-10-21(22)23;/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3;1H/q+1;/p-1
InChIKeyKMTBKDUQCYCVCZ-UHFFFAOYSA-M
XLogP1.17
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 51.17
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-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 15885886) is 1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is COc1ccc(-n2cc(-c3ccccc3)[n+]3c2CCCCC3)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is KMTBKDUQCYCVCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N2O.BrH/c1-24-19-13-11-18(12-14-19)23-16-20(17-8-4-2-5-9-17)22-15-7-3-6-10-21(22)23;/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 399.33 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 15885886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).