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

C19H23N2OS+ — CID 7031106

IUPAC(3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCc1ccc(C)c(N2C[C@@](O)(c3cccs3)[N+]3=C2CCCC3)c1
InChIInChI=1S/C19H23N2OS/c1-14-8-9-15(2)16(12-14)20-13-19(22,17-6-5-11-23-17)21-10-4-3-7-18(20)21/h5-6,8-9,11-12,22H,3-4,7,10,13H2,1-2H3/q+1/t19-/m1/s1
InChIKeyPJOGFKIJZSYBRG-LJQANCHMSA-N
MW327.47 g/mol
LogP3.63
Rot. Bonds2

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

(3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (PubChem CID 7031106) has the molecular formula C19H23N2OS+ and a molecular weight of 327.47 g/mol. Its IUPAC name is (3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.

Molecular Properties

Compound Name(3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
PubChem CID7031106
Molecular FormulaC19H23N2OS+
Molecular Weight327.47 g/mol
Exact Mass327.15
IUPAC Name(3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCc1ccc(C)c(N2C[C@@](O)(c3cccs3)[N+]3=C2CCCC3)c1
InChIInChI=1S/C19H23N2OS/c1-14-8-9-15(2)16(12-14)20-13-19(22,17-6-5-11-23-17)21-10-4-3-7-18(20)21/h5-6,8-9,11-12,22H,3-4,7,10,13H2,1-2H3/q+1/t19-/m1/s1
InChIKeyPJOGFKIJZSYBRG-LJQANCHMSA-N
XLogP3.63
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The IUPAC name of (3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (CID 7031106) is (3R)-1-(2,5-dimethylphenyl)-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 (3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The canonical SMILES for (3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is Cc1ccc(C)c(N2C[C@@](O)(c3cccs3)[N+]3=C2CCCC3)c1.
What is the InChIKey of (3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The InChIKey is PJOGFKIJZSYBRG-LJQANCHMSA-N. The full InChI is InChI=1S/C19H23N2OS/c1-14-8-9-15(2)16(12-14)20-13-19(22,17-6-5-11-23-17)21-10-4-3-7-18(20)21/h5-6,8-9,11-12,22H,3-4,7,10,13H2,1-2H3/q+1/t19-/m1/s1.
What are the key properties of (3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
(3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol has a molecular weight of 327.47 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,5-dimethylphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is sourced from PubChem (CID 7031106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).