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

C20H22N3O3+ — CID 7031058

IUPAC(3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCc1ccc(N2C[C@@](O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2CCCC3)cc1
InChIInChI=1S/C20H22N3O3/c1-15-8-10-17(11-9-15)21-14-20(24,22-12-3-2-7-19(21)22)16-5-4-6-18(13-16)23(25)26/h4-6,8-11,13,24H,2-3,7,12,14H2,1H3/q+1/t20-/m1/s1
InChIKeyDHQNFGHXNPWLQT-HXUWFJFHSA-N
MW352.41 g/mol
LogP3.16
Rot. Bonds3

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

(3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (PubChem CID 7031058) has the molecular formula C20H22N3O3+ and a molecular weight of 352.41 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
PubChem CID7031058
Molecular FormulaC20H22N3O3+
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name(3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCc1ccc(N2C[C@@](O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2CCCC3)cc1
InChIInChI=1S/C20H22N3O3/c1-15-8-10-17(11-9-15)21-14-20(24,22-12-3-2-7-19(21)22)16-5-4-6-18(13-16)23(25)26/h4-6,8-11,13,24H,2-3,7,12,14H2,1H3/q+1/t20-/m1/s1
InChIKeyDHQNFGHXNPWLQT-HXUWFJFHSA-N
XLogP3.16
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The IUPAC name of (3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (CID 7031058) is (3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.
What is the SMILES notation for (3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The canonical SMILES for (3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is Cc1ccc(N2C[C@@](O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2CCCC3)cc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The InChIKey is DHQNFGHXNPWLQT-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N3O3/c1-15-8-10-17(11-9-15)21-14-20(24,22-12-3-2-7-19(21)22)16-5-4-6-18(13-16)23(25)26/h4-6,8-11,13,24H,2-3,7,12,14H2,1H3/q+1/t20-/m1/s1.
What are the key properties of (3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
(3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol has a molecular weight of 352.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is sourced from PubChem (CID 7031058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).