2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide

C23H26BrN2O3+ — CID 126958327

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
SMILESBr.COc1ccc(-n2c(-c3ccc4c(c3)OCCO4)c[n+]3c2CCCCC3)cc1
InChIInChI=1S/C23H25N2O3.BrH/c1-26-19-9-7-18(8-10-19)25-20(16-24-12-4-2-3-5-23(24)25)17-6-11-21-22(15-17)28-14-13-27-21;/h6-11,15-16H,2-5,12-14H2,1H3;1H/q+1;
InChIKeyTZXOLHXHJPIKKH-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.52
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide (PubChem CID 126958327) has the molecular formula C23H26BrN2O3+ and a molecular weight of 458.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
PubChem CID126958327
Molecular FormulaC23H26BrN2O3+
Molecular Weight458.38 g/mol
Exact Mass457.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
SMILESBr.COc1ccc(-n2c(-c3ccc4c(c3)OCCO4)c[n+]3c2CCCCC3)cc1
InChIInChI=1S/C23H25N2O3.BrH/c1-26-19-9-7-18(8-10-19)25-20(16-24-12-4-2-3-5-23(24)25)17-6-11-21-22(15-17)28-14-13-27-21;/h6-11,15-16H,2-5,12-14H2,1H3;1H/q+1;
InChIKeyTZXOLHXHJPIKKH-UHFFFAOYSA-N
XLogP4.52
TPSA36.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide with MolForge

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Related Compounds

2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
CID 126956852
1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 21178759
2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide
CID 21176835
3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 4831445
2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium;hydrobromide
CID 126956899
1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 3351226
3-(4-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
CID 45145321
2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 21178761
3-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
CID 15885889
3-(cyclohexylmethylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 4833814
7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium;hydrobromide
CID 126958335
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45236118

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide (CID 126958327) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide is Br.COc1ccc(-n2c(-c3ccc4c(c3)OCCO4)c[n+]3c2CCCCC3)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide?
The InChIKey is TZXOLHXHJPIKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2O3.BrH/c1-26-19-9-7-18(8-10-19)25-20(16-24-12-4-2-3-5-23(24)25)17-6-11-21-22(15-17)28-14-13-27-21;/h6-11,15-16H,2-5,12-14H2,1H3;1H/q+1;.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide has a molecular weight of 458.38 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide is sourced from PubChem (CID 126958327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).