4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide

C38H34N9O6S3+ — CID 166163304

About 4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide

4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide (PubChem CID 166163304) has the molecular formula C38H34N9O6S3+ and a molecular weight of 808.95 g/mol. Its IUPAC name is 4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide
• PubChem CID: 166163304
• Molecular Formula: C38H34N9O6S3+
• Molecular Weight: 808.95 g/mol
• Exact Mass: 808.18
• IUPAC Name: 4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide
• SMILES: COc1nnc(NC(=O)c2c[n+](-c3ccc(-c4cc(C)ncc4C(=O)Nc4nnc(OC)s4)c4ccccc34)c(C)cc2-c2cccc(S(=O)(=O)N(C)C)c2)s1
• InChI: InChI=1S/C38H33N9O6S3/c1-21-16-29(30(19-39-21)33(48)40-35-42-44-37(52-5)54-35)26-14-15-32(27-13-8-7-12-25(26)27)47-20-31(34(49)41-36-43-45-38(53-6)55-36)28(17-22(47)2)23-10-9-11-24(18-23)56(50,51)46(3)4/h7-20H,1-6H3,(H-,40,41,42,43,48,49)/p+1
• InChIKey: QNSXVUUWJZSMAS-UHFFFAOYSA-O
• XLogP: 5.94
• TPSA: 182.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.95
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide?

The IUPAC name of 4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide (CID 166163304) is 4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide.

What is the SMILES notation for 4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide?

The canonical SMILES for 4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide is COc1nnc(NC(=O)c2c[n+](-c3ccc(-c4cc(C)ncc4C(=O)Nc4nnc(OC)s4)c4ccccc34)c(C)cc2-c2cccc(S(=O)(=O)N(C)C)c2)s1.

What is the InChIKey of 4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide?

The InChIKey is QNSXVUUWJZSMAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H33N9O6S3/c1-21-16-29(30(19-39-21)33(48)40-35-42-44-37(52-5)54-35)26-14-15-32(27-13-8-7-12-25(26)27)47-20-31(34(49)41-36-43-45-38(53-6)55-36)28(17-22(47)2)23-10-9-11-24(18-23)56(50,51)46(3)4/h7-20H,1-6H3,(H-,40,41,42,43,48,49)/p+1.

What are the key properties of 4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide?

4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide has a molecular weight of 808.95 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(dimethylsulfamoyl)phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-1-[4-[5-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-4-pyridinyl]naphthalen-1-yl]-6-methylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 166163304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).