hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium

C31H41N4O5S2+ — CID 156728129

About hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium

hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium (PubChem CID 156728129) has the molecular formula C31H41N4O5S2+ and a molecular weight of 613.83 g/mol. Its IUPAC name is hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium.

Molecular Properties

• Compound Name: hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium
• PubChem CID: 156728129
• Molecular Formula: C31H41N4O5S2+
• Molecular Weight: 613.83 g/mol
• Exact Mass: 613.25
• IUPAC Name: hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium
• SMILES: C[S+](O)c1ccc2ncc(S(=O)(=O)c3ccc(O)cc3)c(N3CCC(N4CCC(N5CCC(O)CC5)CC4)CC3)c2c1
• InChI: InChI=1S/C31H40N4O5S2/c1-41(38)26-4-7-29-28(20-26)31(30(21-32-29)42(39,40)27-5-2-24(36)3-6-27)35-16-10-23(11-17-35)33-14-8-22(9-15-33)34-18-12-25(37)13-19-34/h2-7,20-23,25,37-38H,8-19H2,1H3/p+1
• InChIKey: UOKCQIFZCLFVKQ-UHFFFAOYSA-O
• XLogP: 3.74
• TPSA: 117.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.83
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium?

The IUPAC name of hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium (CID 156728129) is hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium.

What is the SMILES notation for hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium?

The canonical SMILES for hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium is C[S+](O)c1ccc2ncc(S(=O)(=O)c3ccc(O)cc3)c(N3CCC(N4CCC(N5CCC(O)CC5)CC4)CC3)c2c1.

What is the InChIKey of hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium?

The InChIKey is UOKCQIFZCLFVKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N4O5S2/c1-41(38)26-4-7-29-28(20-26)31(30(21-32-29)42(39,40)27-5-2-24(36)3-6-27)35-16-10-23(11-17-35)33-14-8-22(9-15-33)34-18-12-25(37)13-19-34/h2-7,20-23,25,37-38H,8-19H2,1H3/p+1.

What are the key properties of hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium?

hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium has a molecular weight of 613.83 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium is sourced from PubChem (CID 156728129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).