bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide

C47H44N6O9S2 — CID 3052489

IUPACbis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](C)c5)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C33H28N6O3.2C7H8O3S/c1-38-20-17-29(18-21-38)34-26-13-15-28(16-14-26)36-32(41)24-7-5-23(6-8-24)31(40)35-27-11-9-25(10-12-27)33(42)37-30-4-3-19-39(2)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2-,35,36,37,40,41,42);2*2-5H,1H3,(H,8,9,10)
InChIKeyAFXCHIIASYJKRN-UHFFFAOYSA-N
MW901.04 g/mol
LogP6.63
Rot. Bonds10

About bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide

bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide (PubChem CID 3052489) has the molecular formula C47H44N6O9S2 and a molecular weight of 901.04 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
PubChem CID3052489
Molecular FormulaC47H44N6O9S2
Molecular Weight901.04 g/mol
Exact Mass900.26
IUPAC Namebis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](C)c5)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C33H28N6O3.2C7H8O3S/c1-38-20-17-29(18-21-38)34-26-13-15-28(16-14-26)36-32(41)24-7-5-23(6-8-24)31(40)35-27-11-9-25(10-12-27)33(42)37-30-4-3-19-39(2)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2-,35,36,37,40,41,42);2*2-5H,1H3,(H,8,9,10)
InChIKeyAFXCHIIASYJKRN-UHFFFAOYSA-N
XLogP6.63
TPSA221.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.04
LogP ≤ 56.63
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

Pyridinium, 3,3'-(2-aminoterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate
CID 204647
Quinolinium, 6-chloro-1-methyl-4-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, di-p-toluenesulfonate
CID 206452
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

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide (CID 3052489) is bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide is C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](C)c5)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-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is AFXCHIIASYJKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O3.2C7H8O3S/c1-38-20-17-29(18-21-38)34-26-13-15-28(16-14-26)36-32(41)24-7-5-23(6-8-24)31(40)35-27-11-9-25(10-12-27)33(42)37-30-4-3-19-39(2)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2-,35,36,37,40,41,42);2*2-5H,1H3,(H,8,9,10).
What are the key properties of bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide?
bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 901.04 g/mol, XLogP of 6.63, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 3052489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).