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

C27H27BrN2 — CID 45123547

IUPAC1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCc1ccc(-n2cc(-c3ccc(-c4ccccc4)cc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C27H27N2.BrH/c1-21-11-17-25(18-12-21)29-20-26(28-19-7-3-6-10-27(28)29)24-15-13-23(14-16-24)22-8-4-2-5-9-22;/h2,4-5,8-9,11-18,20H,3,6-7,10,19H2,1H3;1H/q+1;/p-1
InChIKeyTUWCYTIBAHGCRL-UHFFFAOYSA-M
MW459.43 g/mol
LogP3.14
Rot. Bonds3

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

1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 45123547) has the molecular formula C27H27BrN2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID45123547
Molecular FormulaC27H27BrN2
Molecular Weight459.43 g/mol
Exact Mass458.14
IUPAC Name1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCc1ccc(-n2cc(-c3ccc(-c4ccccc4)cc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C27H27N2.BrH/c1-21-11-17-25(18-12-21)29-20-26(28-19-7-3-6-10-27(28)29)24-15-13-23(14-16-24)22-8-4-2-5-9-22;/h2,4-5,8-9,11-18,20H,3,6-7,10,19H2,1H3;1H/q+1;/p-1
InChIKeyTUWCYTIBAHGCRL-UHFFFAOYSA-M
XLogP3.14
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 45123547) is 1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.
What is the SMILES notation for 1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is Cc1ccc(-n2cc(-c3ccc(-c4ccccc4)cc3)[n+]3c2CCCCC3)cc1.[Br-].
What is the InChIKey of 1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is TUWCYTIBAHGCRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N2.BrH/c1-21-11-17-25(18-12-21)29-20-26(28-19-7-3-6-10-27(28)29)24-15-13-23(14-16-24)22-8-4-2-5-9-22;/h2,4-5,8-9,11-18,20H,3,6-7,10,19H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 459.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 45123547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).