1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)

C52H52N6O10S2 — CID 21127965

About 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)

1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 21127965) has the molecular formula C52H52N6O10S2 and a molecular weight of 985.15 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

• Compound Name: 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
• PubChem CID: 21127965
• Molecular Formula: C52H52N6O10S2
• Molecular Weight: 985.15 g/mol
• Exact Mass: 984.32
• IUPAC Name: 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
• SMILES: CCC[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4cccc[n+]4CCC)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C38H36N6O4.2C7H8O3S/c1-3-23-43-25-7-5-9-33(43)41-37(47)29-15-19-31(20-16-29)39-35(45)27-11-13-28(14-12-27)36(46)40-32-21-17-30(18-22-32)38(48)42-34-10-6-8-26-44(34)24-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-22,25-26H,3-4,23-24H2,1-2H3,(H2,39,40,45,46,47,48);2*2-5H,1H3,(H,8,9,10)
• InChIKey: IGJBVJVGAXIHMB-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 238.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.15
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?

The IUPAC name of 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 21127965) is 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

What is the SMILES notation for 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?

The canonical SMILES for 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is CCC[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4cccc[n+]4CCC)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?

The InChIKey is IGJBVJVGAXIHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O4.2C7H8O3S/c1-3-23-43-25-7-5-9-33(43)41-37(47)29-15-19-31(20-16-29)39-35(45)27-11-13-28(14-12-27)36(46)40-32-21-17-30(18-22-32)38(48)42-34-10-6-8-26-44(34)24-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-22,25-26H,3-4,23-24H2,1-2H3,(H2,39,40,45,46,47,48);2*2-5H,1H3,(H,8,9,10).

What are the key properties of 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?

1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 985.15 g/mol, XLogP of 7.89, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 21127965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).