1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

C18H21N2O2S+ — CID 4996814

IUPAC1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCOc1ccc(N2CC(O)(c3cccs3)[N+]3=C2CCCC3)cc1
InChIInChI=1S/C18H21N2O2S/c1-22-15-9-7-14(8-10-15)19-13-18(21,16-5-4-12-23-16)20-11-3-2-6-17(19)20/h4-5,7-10,12,21H,2-3,6,11,13H2,1H3/q+1
InChIKeyVKFKZRCKEDBPBH-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.02
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (PubChem CID 4996814) has the molecular formula C18H21N2O2S+ and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
PubChem CID4996814
Molecular FormulaC18H21N2O2S+
Molecular Weight329.44 g/mol
Exact Mass329.13
IUPAC Name1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCOc1ccc(N2CC(O)(c3cccs3)[N+]3=C2CCCC3)cc1
InChIInChI=1S/C18H21N2O2S/c1-22-15-9-7-14(8-10-15)19-13-18(21,16-5-4-12-23-16)20-11-3-2-6-17(19)20/h4-5,7-10,12,21H,2-3,6,11,13H2,1H3/q+1
InChIKeyVKFKZRCKEDBPBH-UHFFFAOYSA-N
XLogP3.02
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.02
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-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The IUPAC name of 1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (CID 4996814) is 1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The canonical SMILES for 1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is COc1ccc(N2CC(O)(c3cccs3)[N+]3=C2CCCC3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The InChIKey is VKFKZRCKEDBPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O2S/c1-22-15-9-7-14(8-10-15)19-13-18(21,16-5-4-12-23-16)20-11-3-2-6-17(19)20/h4-5,7-10,12,21H,2-3,6,11,13H2,1H3/q+1.
What are the key properties of 1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol has a molecular weight of 329.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is sourced from PubChem (CID 4996814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).