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

C46H44N6O8S2 — CID 21123952

IUPAC1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1ccccc1Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Nc4cccc[n+]4C)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H28N6O2.2C7H8O3S/c1-37-21-5-3-7-29(37)33-25-13-17-27(18-14-25)35-31(39)23-9-11-24(12-10-23)32(40)36-28-19-15-26(16-20-28)34-30-8-4-6-22-38(30)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2,35,36,39,40);2*2-5H,1H3,(H,8,9,10)
InChIKeyJENJNAXJCHNJBD-UHFFFAOYSA-N
MW873.03 g/mol
LogP7.13
Rot. Bonds10

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

1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 21123952) has the molecular formula C46H44N6O8S2 and a molecular weight of 873.03 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
PubChem CID21123952
Molecular FormulaC46H44N6O8S2
Molecular Weight873.03 g/mol
Exact Mass872.27
IUPAC Name1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1ccccc1Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Nc4cccc[n+]4C)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H28N6O2.2C7H8O3S/c1-37-21-5-3-7-29(37)33-25-13-17-27(18-14-25)35-31(39)23-9-11-24(12-10-23)32(40)36-28-19-15-26(16-20-28)34-30-8-4-6-22-38(30)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2,35,36,39,40);2*2-5H,1H3,(H,8,9,10)
InChIKeyJENJNAXJCHNJBD-UHFFFAOYSA-N
XLogP7.13
TPSA204.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.03
LogP ≤ 57.13
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'}

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Related Compounds

1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127593
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
CID 21128058
bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]naphthalen-1-yl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
CID 3052433
4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
CID 54604189
4-methyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 1226832
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
N-[4-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzamide
CID 3293465
N-(4-methylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148675
4-[(4-methylphenyl)carbamoylamino]-N-phenylbenzamide
CID 143832330
1-N-[4-[1-[2-(diaminomethylidene)hydrazinyl]ethyl]phenyl]-4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
CID 118705705
N-(4-methylphenyl)-4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]hydrazinyl]benzamide
CID 139337158
N-[4-[(4-acetamidophenyl)carbamoyl]phenyl]-4-methylbenzamide
CID 2223178

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 21123952) is 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]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)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is C[n+]1ccccc1Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(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)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The InChIKey is JENJNAXJCHNJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2.2C7H8O3S/c1-37-21-5-3-7-29(37)33-25-13-17-27(18-14-25)35-31(39)23-9-11-24(12-10-23)32(40)36-28-19-15-26(16-20-28)34-30-8-4-6-22-38(30)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2,35,36,39,40);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)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 873.03 g/mol, XLogP of 7.13, 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)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 21123952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).