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

C21H25N2O+ — CID 7031174

IUPAC(3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCc1ccc([C@]2(O)CN(c3ccccc3C)C3=[N+]2CCCC3)cc1
InChIInChI=1S/C21H25N2O/c1-16-10-12-18(13-11-16)21(24)15-22(19-8-4-3-7-17(19)2)20-9-5-6-14-23(20)21/h3-4,7-8,10-13,24H,5-6,9,14-15H2,1-2H3/q+1/t21-/m1/s1
InChIKeyWCDTZNBHNKMWEO-OAQYLSRUSA-N
MW321.44 g/mol
LogP3.56
Rot. Bonds2

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

(3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (PubChem CID 7031174) has the molecular formula C21H25N2O+ and a molecular weight of 321.44 g/mol. Its IUPAC name is (3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
PubChem CID7031174
Molecular FormulaC21H25N2O+
Molecular Weight321.44 g/mol
Exact Mass321.20
IUPAC Name(3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCc1ccc([C@]2(O)CN(c3ccccc3C)C3=[N+]2CCCC3)cc1
InChIInChI=1S/C21H25N2O/c1-16-10-12-18(13-11-16)21(24)15-22(19-8-4-3-7-17(19)2)20-9-5-6-14-23(20)21/h3-4,7-8,10-13,24H,5-6,9,14-15H2,1-2H3/q+1/t21-/m1/s1
InChIKeyWCDTZNBHNKMWEO-OAQYLSRUSA-N
XLogP3.56
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The IUPAC name of (3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (CID 7031174) is (3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.
What is the SMILES notation for (3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The canonical SMILES for (3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is Cc1ccc([C@]2(O)CN(c3ccccc3C)C3=[N+]2CCCC3)cc1.
What is the InChIKey of (3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The InChIKey is WCDTZNBHNKMWEO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25N2O/c1-16-10-12-18(13-11-16)21(24)15-22(19-8-4-3-7-17(19)2)20-9-5-6-14-23(20)21/h3-4,7-8,10-13,24H,5-6,9,14-15H2,1-2H3/q+1/t21-/m1/s1.
What are the key properties of (3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
(3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol has a molecular weight of 321.44 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methylphenyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is sourced from PubChem (CID 7031174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).