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

C43H46N8O8S2 — CID 118705705

IUPAC1-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
SMILESCC(NN=C(N)N)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H30N8O2.2C7H8O3S/c1-19(35-36-29(30)31)20-7-9-24(10-8-20)33-27(38)21-3-5-22(6-4-21)28(39)34-25-13-11-23(12-14-25)32-26-15-17-37(2)18-16-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-19H,1-2H3,(H7,30,31,33,34,35,36,38,39);2*2-5H,1H3,(H,8,9,10)
InChIKeyGNFJICCVAXYLQP-UHFFFAOYSA-N
MW867.02 g/mol
LogP5.74
Rot. Bonds11

About 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

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 (PubChem CID 118705705) has the molecular formula C43H46N8O8S2 and a molecular weight of 867.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID118705705
Molecular FormulaC43H46N8O8S2
Molecular Weight867.02 g/mol
Exact Mass866.29
IUPAC Name1-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
SMILESCC(NN=C(N)N)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H30N8O2.2C7H8O3S/c1-19(35-36-29(30)31)20-7-9-24(10-8-20)33-27(38)21-3-5-22(6-4-21)28(39)34-25-13-11-23(12-14-25)32-26-15-17-37(2)18-16-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-19H,1-2H3,(H7,30,31,33,34,35,36,38,39);2*2-5H,1H3,(H,8,9,10)
InChIKeyGNFJICCVAXYLQP-UHFFFAOYSA-N
XLogP5.74
TPSA262.11 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.02
LogP ≤ 55.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21123952
N-(4-methylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148675
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-propan-2-ylbenzamide
CID 3628664
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127593
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-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide
CID 174224437
N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide
CID 5109198
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
4-(3-methylbutylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 109061279
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
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NN=C(N)N)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is GNFJICCVAXYLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2.2C7H8O3S/c1-19(35-36-29(30)31)20-7-9-24(10-8-20)33-27(38)21-3-5-22(6-4-21)28(39)34-25-13-11-23(12-14-25)32-26-15-17-37(2)18-16-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-19H,1-2H3,(H7,30,31,33,34,35,36,38,39);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 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?
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 has a molecular weight of 867.02 g/mol, XLogP of 5.74, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118705705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).