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

C59H51N5O9S2 — CID 90669841

IUPACbis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide
SMILESC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5ccc(-c6ccc(-c7ccc[n+](C)c7)cc6)cc5)cc4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C45H35N5O3.2C7H8O3S/c1-49-27-3-5-39(29-49)35-13-11-32(12-14-35)31-7-9-33(10-8-31)34-19-23-40(24-20-34)46-43(51)36-15-17-37(18-16-36)44(52)47-41-25-21-38(22-26-41)45(53)48-42-6-4-28-50(2)30-42;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-30H,1-2H3,(H-2,46,47,48,51,52,53);2*2-5H,1H3,(H,8,9,10)
InChIKeyPDZLWFAXGYWRCQ-UHFFFAOYSA-N
MW1038.22 g/mol
LogP9.89
Rot. Bonds11

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

bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide (PubChem CID 90669841) has the molecular formula C59H51N5O9S2 and a molecular weight of 1038.22 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide
PubChem CID90669841
Molecular FormulaC59H51N5O9S2
Molecular Weight1038.22 g/mol
Exact Mass1037.31
IUPAC Namebis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide
SMILESC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5ccc(-c6ccc(-c7ccc[n+](C)c7)cc6)cc5)cc4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C45H35N5O3.2C7H8O3S/c1-49-27-3-5-39(29-49)35-13-11-32(12-14-35)31-7-9-33(10-8-31)34-19-23-40(24-20-34)46-43(51)36-15-17-37(18-16-36)44(52)47-41-25-21-38(22-26-41)45(53)48-42-6-4-28-50(2)30-42;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-30H,1-2H3,(H-2,46,47,48,51,52,53);2*2-5H,1H3,(H,8,9,10)
InChIKeyPDZLWFAXGYWRCQ-UHFFFAOYSA-N
XLogP9.89
TPSA209.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.22
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Stf-31
CID 984333
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

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide (CID 90669841) is bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide is C[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5ccc(-c6ccc(-c7ccc[n+](C)c7)cc6)cc5)cc4)cc3)cc2)c1.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-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is PDZLWFAXGYWRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N5O3.2C7H8O3S/c1-49-27-3-5-39(29-49)35-13-11-32(12-14-35)31-7-9-33(10-8-31)34-19-23-40(24-20-34)46-43(51)36-15-17-37(18-16-36)44(52)47-41-25-21-38(22-26-41)45(53)48-42-6-4-28-50(2)30-42;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-30H,1-2H3,(H-2,46,47,48,51,52,53);2*2-5H,1H3,(H,8,9,10).
What are the key properties of bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide?
bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 1038.22 g/mol, XLogP of 9.89, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 90669841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).