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

C22H27N2O2+ — CID 1394718

IUPAC(3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCOc1ccccc1N1C[C@](O)(c2ccc(C)cc2C)[N+]2=C1CCCC2
InChIInChI=1S/C22H27N2O2/c1-16-11-12-18(17(2)14-16)22(25)15-23(21-10-6-7-13-24(21)22)19-8-4-5-9-20(19)26-3/h4-5,8-9,11-12,14,25H,6-7,10,13,15H2,1-3H3/q+1/t22-/m0/s1
InChIKeyKZEQYRNCSHAAKS-QFIPXVFZSA-N
MW351.47 g/mol
LogP3.57
Rot. Bonds3

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

(3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (PubChem CID 1394718) has the molecular formula C22H27N2O2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is (3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.

Molecular Properties

Compound Name(3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
PubChem CID1394718
Molecular FormulaC22H27N2O2+
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name(3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCOc1ccccc1N1C[C@](O)(c2ccc(C)cc2C)[N+]2=C1CCCC2
InChIInChI=1S/C22H27N2O2/c1-16-11-12-18(17(2)14-16)22(25)15-23(21-10-6-7-13-24(21)22)19-8-4-5-9-20(19)26-3/h4-5,8-9,11-12,14,25H,6-7,10,13,15H2,1-3H3/q+1/t22-/m0/s1
InChIKeyKZEQYRNCSHAAKS-QFIPXVFZSA-N
XLogP3.57
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.57
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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Related Compounds

1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 4582668
(3R)-1-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 1414604
(3R)-1-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7095611
(3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031174
3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 18553230
(3R)-1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031093
(3R)-1-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031325
(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
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
3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553255
(3S)-3-[4-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031182
(3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031360

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The IUPAC name of (3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (CID 1394718) is (3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.
What is the SMILES notation for (3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The canonical SMILES for (3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is COc1ccccc1N1C[C@](O)(c2ccc(C)cc2C)[N+]2=C1CCCC2.
What is the InChIKey of (3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The InChIKey is KZEQYRNCSHAAKS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27N2O2/c1-16-11-12-18(17(2)14-16)22(25)15-23(21-10-6-7-13-24(21)22)19-8-4-5-9-20(19)26-3/h4-5,8-9,11-12,14,25H,6-7,10,13,15H2,1-3H3/q+1/t22-/m0/s1.
What are the key properties of (3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
(3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol has a molecular weight of 351.47 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4-dimethylphenyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is sourced from PubChem (CID 1394718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).