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

C22H25BrN2O — CID 12005540

IUPAC2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCCOc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1.[Br-]
InChIInChI=1S/C22H25N2O.BrH/c1-2-25-20-14-12-18(13-15-20)21-17-23-16-8-4-7-11-22(23)24(21)19-9-5-3-6-10-19;/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16H2,1H3;1H/q+1;/p-1
InChIKeyUTOIHKPKIAQIRZ-UHFFFAOYSA-M
MW413.36 g/mol
LogP1.56
Rot. Bonds4

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

2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 12005540) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID12005540
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCCOc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1.[Br-]
InChIInChI=1S/C22H25N2O.BrH/c1-2-25-20-14-12-18(13-15-20)21-17-23-16-8-4-7-11-22(23)24(21)19-9-5-3-6-10-19;/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16H2,1H3;1H/q+1;/p-1
InChIKeyUTOIHKPKIAQIRZ-UHFFFAOYSA-M
XLogP1.56
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Related Compounds

3-(4-(2-Butyl-1-(4-(4-chlorophenoxy)phenyl)-1H-imidazol-4-yl)phenoxy)-N,N-diethyl-1-propanamine
CID 11180124
Etodesnitazene
CID 149797386
7-Methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 146659124
Metodesnitazene
CID 26412
2-(4-Methoxyphenyl)imidazo[1,2-a]pyridine
CID 694963
2-(4-Ethoxyphenyl)imidazo[1,2-a]pyridine
CID 720519
2-(4-Propoxyphenyl)imidazo[1,2-a]pyridine
CID 2876085
5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine
CID 1132944
5-(4-Methoxyphenyl)-2-phenyl-1H-imidazole
CID 12024852
4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-imidazole
CID 6539900
2-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine
CID 44341234
4-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine
CID 44341260

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 12005540) is 2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is CCOc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1.[Br-].
What is the InChIKey of 2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is UTOIHKPKIAQIRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N2O.BrH/c1-2-25-20-14-12-18(13-15-20)21-17-23-16-8-4-7-11-22(23)24(21)19-9-5-3-6-10-19;/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 413.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 12005540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).