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

C19H23N2O2S+ — CID 4145593

IUPAC1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCOc1ccccc1N1CC(O)(c2cccs2)[N+]2=C1CCCCC2
InChIInChI=1S/C19H23N2O2S/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/q+1
InChIKeyFRELFPFZIJEWQY-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.41
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

1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 4145593) has the molecular formula C19H23N2O2S+ and a molecular weight of 343.47 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.

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
PubChem CID4145593
Molecular FormulaC19H23N2O2S+
Molecular Weight343.47 g/mol
Exact Mass343.15
IUPAC Name1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCOc1ccccc1N1CC(O)(c2cccs2)[N+]2=C1CCCCC2
InChIInChI=1S/C19H23N2O2S/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/q+1
InChIKeyFRELFPFZIJEWQY-UHFFFAOYSA-N
XLogP3.41
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.41
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?
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 (CID 4145593) is 1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
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?
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 is COc1ccccc1N1CC(O)(c2cccs2)[N+]2=C1CCCCC2.
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?
The InChIKey is FRELFPFZIJEWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2O2S/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/q+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?
1-(2-methoxyphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 343.47 g/mol, XLogP of 3.41, 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 is sourced from PubChem (CID 4145593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).