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

C50H48N6O10S2 — CID 21127593

IUPAC1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCC[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4cccc[n+]4CC)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H32N6O4.2C7H8O3S/c1-3-41-23-7-5-9-31(41)39-35(45)27-15-19-29(20-16-27)37-33(43)25-11-13-26(14-12-25)34(44)38-30-21-17-28(18-22-30)36(46)40-32-10-6-8-24-42(32)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-24H,3-4H2,1-2H3,(H2,37,38,43,44,45,46);2*2-5H,1H3,(H,8,9,10)
InChIKeyRRWAYUDZOYCAAR-UHFFFAOYSA-N
MW957.10 g/mol
LogP7.11
Rot. Bonds12

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

1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 21127593) has the molecular formula C50H48N6O10S2 and a molecular weight of 957.10 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
PubChem CID21127593
Molecular FormulaC50H48N6O10S2
Molecular Weight957.10 g/mol
Exact Mass956.29
IUPAC Name1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCC[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4cccc[n+]4CC)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H32N6O4.2C7H8O3S/c1-3-41-23-7-5-9-31(41)39-35(45)27-15-19-29(20-16-27)37-33(43)25-11-13-26(14-12-25)34(44)38-30-21-17-28(18-22-30)36(46)40-32-10-6-8-24-42(32)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-24H,3-4H2,1-2H3,(H2,37,38,43,44,45,46);2*2-5H,1H3,(H,8,9,10)
InChIKeyRRWAYUDZOYCAAR-UHFFFAOYSA-N
XLogP7.11
TPSA238.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.10
LogP ≤ 57.11
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

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
1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21123952
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
CID 21128058
4-(ethylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 9411634
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
1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21128064
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
ethane;4-ethyl-N-(4-methylphenyl)benzamide
CID 143234775
4-(dipropylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 4012286
N-[4-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzamide
CID 3293465
N-(4-methylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148675
4-methyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 1226832

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 21127593) is 1-N,4-N-bis[4-[(1-ethylpyridin-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-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is CC[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4cccc[n+]4CC)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-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The InChIKey is RRWAYUDZOYCAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O4.2C7H8O3S/c1-3-41-23-7-5-9-31(41)39-35(45)27-15-19-29(20-16-27)37-33(43)25-11-13-26(14-12-25)34(44)38-30-21-17-28(18-22-30)36(46)40-32-10-6-8-24-42(32)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-24H,3-4H2,1-2H3,(H2,37,38,43,44,45,46);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 957.10 g/mol, XLogP of 7.11, 12 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-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 21127593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).