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

C48H44N6O10S2 — CID 21127978

IUPAC1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4cccc[n+]4C)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H28N6O4.2C7H8O3S/c1-39-21-5-3-7-29(39)37-33(43)25-13-17-27(18-14-25)35-31(41)23-9-11-24(12-10-23)32(42)36-28-19-15-26(16-20-28)34(44)38-30-8-4-6-22-40(30)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2,35,36,41,42,43,44);2*2-5H,1H3,(H,8,9,10)
InChIKeyYMWGOBNBFWSZKX-UHFFFAOYSA-N
MW929.05 g/mol
LogP6.14
Rot. Bonds10

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

1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 21127978) has the molecular formula C48H44N6O10S2 and a molecular weight of 929.05 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
PubChem CID21127978
Molecular FormulaC48H44N6O10S2
Molecular Weight929.05 g/mol
Exact Mass928.26
IUPAC Name1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4cccc[n+]4C)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H28N6O4.2C7H8O3S/c1-39-21-5-3-7-29(39)37-33(43)25-13-17-27(18-14-25)35-31(41)23-9-11-24(12-10-23)32(42)36-28-19-15-26(16-20-28)34(44)38-30-8-4-6-22-40(30)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2,35,36,41,42,43,44);2*2-5H,1H3,(H,8,9,10)
InChIKeyYMWGOBNBFWSZKX-UHFFFAOYSA-N
XLogP6.14
TPSA238.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.05
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 21127978) is 1-N,4-N-bis[4-[(1-methylpyridin-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-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is C[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4cccc[n+]4C)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-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The InChIKey is YMWGOBNBFWSZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O4.2C7H8O3S/c1-39-21-5-3-7-29(39)37-33(43)25-13-17-27(18-14-25)35-31(41)23-9-11-24(12-10-23)32(42)36-28-19-15-26(16-20-28)34(44)38-30-8-4-6-22-40(30)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2,35,36,41,42,43,44);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 929.05 g/mol, XLogP of 6.14, 10 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-methylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 21127978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).