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

C19H23BrN2O2S — CID 18553274

IUPAC1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCOc1ccccc1N1CC(O)(c2cccs2)[N+]2=C1CCCCC2.[Br-]
InChIInChI=1S/C19H23N2O2S.BrH/c1-23-16-9-5-4-8-15(16)20-14-19(22,17-10-7-13-24-17)21-12-6-2-3-11-18(20)21;/h4-5,7-10,13,22H,2-3,6,11-12,14H2,1H3;1H/q+1;/p-1
InChIKeyCKFXQAZQXLAZST-UHFFFAOYSA-M
MW423.38 g/mol
LogP0.41
Rot. Bonds3

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

1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (PubChem CID 18553274) has the molecular formula C19H23BrN2O2S and a molecular weight of 423.38 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
PubChem CID18553274
Molecular FormulaC19H23BrN2O2S
Molecular Weight423.38 g/mol
Exact Mass422.07
IUPAC Name1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCOc1ccccc1N1CC(O)(c2cccs2)[N+]2=C1CCCCC2.[Br-]
InChIInChI=1S/C19H23N2O2S.BrH/c1-23-16-9-5-4-8-15(16)20-14-19(22,17-10-7-13-24-17)21-12-6-2-3-11-18(20)21;/h4-5,7-10,13,22H,2-3,6,11-12,14H2,1H3;1H/q+1;/p-1
InChIKeyCKFXQAZQXLAZST-UHFFFAOYSA-M
XLogP0.41
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 50.41
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 1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The IUPAC name of 1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (CID 18553274) is 1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The canonical SMILES for 1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is COc1ccccc1N1CC(O)(c2cccs2)[N+]2=C1CCCCC2.[Br-].
What is the InChIKey of 1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The InChIKey is CKFXQAZQXLAZST-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2O2S.BrH/c1-23-16-9-5-4-8-15(16)20-14-19(22,17-10-7-13-24-17)21-12-6-2-3-11-18(20)21;/h4-5,7-10,13,22H,2-3,6,11-12,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide has a molecular weight of 423.38 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is sourced from PubChem (CID 18553274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).