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

C21H21BrCl2N2 — CID 11568649

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
SMILESClc1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)c(Cl)c1.[Br-]
InChIInChI=1S/C21H21Cl2N2.BrH/c22-18-11-10-17(19(23)13-18)14-24-15-20(16-7-3-1-4-8-16)25-12-6-2-5-9-21(24)25;/h1,3-4,7-8,10-11,13,15H,2,5-6,9,12,14H2;1H/q+1;/p-1
InChIKeyMONZVJQEZDDRBA-UHFFFAOYSA-M
MW452.22 g/mol
LogP2.53
Rot. Bonds3

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

1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide (PubChem CID 11568649) has the molecular formula C21H21BrCl2N2 and a molecular weight of 452.22 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
PubChem CID11568649
Molecular FormulaC21H21BrCl2N2
Molecular Weight452.22 g/mol
Exact Mass450.03
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
SMILESClc1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)c(Cl)c1.[Br-]
InChIInChI=1S/C21H21Cl2N2.BrH/c22-18-11-10-17(19(23)13-18)14-24-15-20(16-7-3-1-4-8-16)25-12-6-2-5-9-21(24)25;/h1,3-4,7-8,10-11,13,15H,2,5-6,9,12,14H2;1H/q+1;/p-1
InChIKeyMONZVJQEZDDRBA-UHFFFAOYSA-M
XLogP2.53
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.22
LogP ≤ 52.53
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-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide (CID 11568649) is 1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide is Clc1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)c(Cl)c1.[Br-].
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The InChIKey is MONZVJQEZDDRBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21Cl2N2.BrH/c22-18-11-10-17(19(23)13-18)14-24-15-20(16-7-3-1-4-8-16)25-12-6-2-5-9-21(24)25;/h1,3-4,7-8,10-11,13,15H,2,5-6,9,12,14H2;1H/q+1;/p-1.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide has a molecular weight of 452.22 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide is sourced from PubChem (CID 11568649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).