3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide

C23H29BrN2O3 — CID 18553328

IUPAC3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCOc1ccc(C2(O)CN(c3cccc(C)c3)C3=[N+]2CCCCC3)cc1OC.[Br-]
InChIInChI=1S/C23H29N2O3.BrH/c1-17-8-7-9-19(14-17)24-16-23(26,25-13-6-4-5-10-22(24)25)18-11-12-20(27-2)21(15-18)28-3;/h7-9,11-12,14-15,26H,4-6,10,13,16H2,1-3H3;1H/q+1;/p-1
InChIKeyVPGKFAFFZTYXMS-UHFFFAOYSA-M
MW461.40 g/mol
LogP0.67
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide

3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (PubChem CID 18553328) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
PubChem CID18553328
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCOc1ccc(C2(O)CN(c3cccc(C)c3)C3=[N+]2CCCCC3)cc1OC.[Br-]
InChIInChI=1S/C23H29N2O3.BrH/c1-17-8-7-9-19(14-17)24-16-23(26,25-13-6-4-5-10-22(24)25)18-11-12-20(27-2)21(15-18)28-3;/h7-9,11-12,14-15,26H,4-6,10,13,16H2,1-3H3;1H/q+1;/p-1
InChIKeyVPGKFAFFZTYXMS-UHFFFAOYSA-M
XLogP0.67
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (CID 18553328) is 3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is COc1ccc(C2(O)CN(c3cccc(C)c3)C3=[N+]2CCCCC3)cc1OC.[Br-].
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The InChIKey is VPGKFAFFZTYXMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29N2O3.BrH/c1-17-8-7-9-19(14-17)24-16-23(26,25-13-6-4-5-10-22(24)25)18-11-12-20(27-2)21(15-18)28-3;/h7-9,11-12,14-15,26H,4-6,10,13,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide has a molecular weight of 461.40 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is sourced from PubChem (CID 18553328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).