(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide

C25H27N2O2S+ — CID 135905975

About (Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide

(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide (PubChem CID 135905975) has the molecular formula C25H27N2O2S+ and a molecular weight of 419.57 g/mol. Its IUPAC name is (Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide.

Molecular Properties

• Compound Name: (Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
• PubChem CID: 135905975
• Molecular Formula: C25H27N2O2S+
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.18
• IUPAC Name: (Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
• SMILES: Cc1ccc(NC(=S)/C(=C(/O)c2ccc(C)c(C)c2)[n+]2cccc(CO)c2)cc1C
• InChI: InChI=1S/C25H26N2O2S/c1-16-7-9-21(12-18(16)3)24(29)23(27-11-5-6-20(14-27)15-28)25(30)26-22-10-8-17(2)19(4)13-22/h5-14,28H,15H2,1-4H3,(H-,26,29,30)/p+1
• InChIKey: ZLXUOSHDIUINQT-UHFFFAOYSA-O
• XLogP: 5.02
• TPSA: 56.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide?

The IUPAC name of (Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide (CID 135905975) is (Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide.

What is the SMILES notation for (Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide?

The canonical SMILES for (Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide is Cc1ccc(NC(=S)/C(=C(/O)c2ccc(C)c(C)c2)[n+]2cccc(CO)c2)cc1C.

What is the InChIKey of (Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide?

The InChIKey is ZLXUOSHDIUINQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N2O2S/c1-16-7-9-21(12-18(16)3)24(29)23(27-11-5-6-20(14-27)15-28)25(30)26-22-10-8-17(2)19(4)13-22/h5-14,28H,15H2,1-4H3,(H-,26,29,30)/p+1.

What are the key properties of (Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide?

(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide has a molecular weight of 419.57 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide is sourced from PubChem (CID 135905975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).