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

C21H23BrN2 — CID 21177692

IUPAC1-(4-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H23N2.BrH/c1-17-11-13-19(14-12-17)23-20(18-8-4-2-5-9-18)16-22-15-7-3-6-10-21(22)23;/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3;1H/q+1;/p-1
InChIKeyMXGSBMUCIMUIAH-UHFFFAOYSA-M
MW383.33 g/mol
LogP1.47
Rot. Bonds2

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

1-(4-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 21177692) has the molecular formula C21H23BrN2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID21177692
Molecular FormulaC21H23BrN2
Molecular Weight383.33 g/mol
Exact Mass382.10
IUPAC Name1-(4-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H23N2.BrH/c1-17-11-13-19(14-12-17)23-20(18-8-4-2-5-9-18)16-22-15-7-3-6-10-21(22)23;/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3;1H/q+1;/p-1
InChIKeyMXGSBMUCIMUIAH-UHFFFAOYSA-M
XLogP1.47
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 51.47
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)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 1-(4-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 21177692) is 1-(4-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.
What is the SMILES notation for 1-(4-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 1-(4-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is Cc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)cc1.[Br-].
What is the InChIKey of 1-(4-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is MXGSBMUCIMUIAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N2.BrH/c1-17-11-13-19(14-12-17)23-20(18-8-4-2-5-9-18)16-22-15-7-3-6-10-21(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-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
1-(4-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 383.33 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 21177692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).