bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide

C48H46N6O8S2 — CID 6445074

IUPACbis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H30N6O2.2C7H8O3S/c1-39-21-17-31(18-22-39)35-27-8-12-29(13-9-27)37-33(41)16-5-25-3-6-26(7-4-25)34(42)38-30-14-10-28(11-15-30)36-32-19-23-40(2)24-20-32;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-24H,1-2H3,(H2,37,38,41,42);2*2-5H,1H3,(H,8,9,10)/b16-5+;;
InChIKeyPYALERXGMWPUES-CEFNGPBASA-N
MW899.06 g/mol
LogP7.53
Rot. Bonds11

About bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide

bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide (PubChem CID 6445074) has the molecular formula C48H46N6O8S2 and a molecular weight of 899.06 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
PubChem CID6445074
Molecular FormulaC48H46N6O8S2
Molecular Weight899.06 g/mol
Exact Mass898.28
IUPAC Namebis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H30N6O2.2C7H8O3S/c1-39-21-17-31(18-22-39)35-27-8-12-29(13-9-27)37-33(41)16-5-25-3-6-26(7-4-25)34(42)38-30-14-10-28(11-15-30)36-32-19-23-40(2)24-20-32;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-24H,1-2H3,(H2,37,38,41,42);2*2-5H,1H3,(H,8,9,10)/b16-5+;;
InChIKeyPYALERXGMWPUES-CEFNGPBASA-N
XLogP7.53
TPSA204.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.06
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Pyridinium, 3,3'-(2-aminoterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate
CID 204647
SN 5673
CID 146474
Pyridinium, 3,3'-(terephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate
CID 204636
Pyridinium, 3,3'-(terephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-propyl-, di-p-toluenesulfonate
CID 204638
Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate
CID 204643
Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate
CID 204645
Pyridinium, 2,2'-(terephthaloylbis(imino-p-phenylene))bis(1-propyl-, di-p-toluenesulfonate
CID 205752
Quinolinium, 1-methyl-6-(p-(p-((1-methylquinolinium-6-yl)carbamoyl)benzamido)benzamido)-, di-p-toluenesulfonate
CID 205947
Quinolinium, 1,6-dimethyl-4-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, di-p-toluenesulfonate
CID 206458
Quinolinium, 1-methyl-6-((p-(p-((1-methylquinolinium-6-yl)carbamoyl)benzamido)phenyl)carbamoyl)-, di-p-toluenesulfonate
CID 208957
Quinolinium, 1-ethyl-6-((p-(p-((1-ethylpyridinium-3-yl)carbamoyl)phenyl)carbamoyl)benzamido)-, di-p-toluenesulfonate
CID 208970
Pyridinium, 3,3'-(terephthaloylbis(imino(3-methyl-p-phenylene)carbonylimino))bis(1-methyl-, di-p-toluenesulfonate
CID 209025

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide?
The IUPAC name of bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide (CID 6445074) is bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide?
The canonical SMILES for bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide is C[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide?
The InChIKey is PYALERXGMWPUES-CEFNGPBASA-N. The full InChI is InChI=1S/C34H30N6O2.2C7H8O3S/c1-39-21-17-31(18-22-39)35-27-8-12-29(13-9-27)37-33(41)16-5-25-3-6-26(7-4-25)34(42)38-30-14-10-28(11-15-30)36-32-19-23-40(2)24-20-32;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-24H,1-2H3,(H2,37,38,41,42);2*2-5H,1H3,(H,8,9,10)/b16-5+;;.
What are the key properties of bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide?
bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide has a molecular weight of 899.06 g/mol, XLogP of 7.53, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 6445074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).