3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

C26H20ClN4OS+ — CID 4618444

IUPAC3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)NC(O)(c2ccccc2)C([n+]2cccc3cc(Cl)ccc32)C1c1cccnc1
InChIInChI=1S/C26H19ClN4OS/c27-20-10-11-22-17(14-20)7-5-13-31(22)24-23(18-6-4-12-29-16-18)21(15-28)25(33)30-26(24,32)19-8-2-1-3-9-19/h1-14,16,23-24,30,32H/p+1
InChIKeyAUDZBCDXIBAZOK-UHFFFAOYSA-O
MW471.99 g/mol
LogP4.61
Rot. Bonds3

About 3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 4618444) has the molecular formula C26H20ClN4OS+ and a molecular weight of 471.99 g/mol. Its IUPAC name is 3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID4618444
Molecular FormulaC26H20ClN4OS+
Molecular Weight471.99 g/mol
Exact Mass471.10
IUPAC Name3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)NC(O)(c2ccccc2)C([n+]2cccc3cc(Cl)ccc32)C1c1cccnc1
InChIInChI=1S/C26H19ClN4OS/c27-20-10-11-22-17(14-20)7-5-13-31(22)24-23(18-6-4-12-29-16-18)21(15-28)25(33)30-26(24,32)19-8-2-1-3-9-19/h1-14,16,23-24,30,32H/p+1
InChIKeyAUDZBCDXIBAZOK-UHFFFAOYSA-O
XLogP4.61
TPSA72.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 4618444) is 3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(S)NC(O)(c2ccccc2)C([n+]2cccc3cc(Cl)ccc32)C1c1cccnc1.
What is the InChIKey of 3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is AUDZBCDXIBAZOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H19ClN4OS/c27-20-10-11-22-17(14-20)7-5-13-31(22)24-23(18-6-4-12-29-16-18)21(15-28)25(33)30-26(24,32)19-8-2-1-3-9-19/h1-14,16,23-24,30,32H/p+1.
What are the key properties of 3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 471.99 g/mol, XLogP of 4.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 4618444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).