N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)

C45H44N6O8S2 — CID 86215583

IUPACN-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
SMILESCC(=O)Nc1ccc2c(Nc3ccc(NC(=O)c4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C31H28N6O2.2C7H8O3S/c1-21(38)32-27-12-13-28-29(16-19-37(3)30(28)20-27)34-24-8-10-25(11-9-24)35-31(39)22-4-6-23(7-5-22)33-26-14-17-36(2)18-15-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-20H,1-3H3,(H2,32,34,35,38,39);2*2-5H,1H3,(H,8,9,10)
InChIKeyNEAQKVHGPHWQTP-UHFFFAOYSA-N
MW861.01 g/mol
LogP6.98
Rot. Bonds9

About N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)

N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 86215583) has the molecular formula C45H44N6O8S2 and a molecular weight of 861.01 g/mol. Its IUPAC name is N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound NameN-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
PubChem CID86215583
Molecular FormulaC45H44N6O8S2
Molecular Weight861.01 g/mol
Exact Mass860.27
IUPAC NameN-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
SMILESCC(=O)Nc1ccc2c(Nc3ccc(NC(=O)c4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C31H28N6O2.2C7H8O3S/c1-21(38)32-27-12-13-28-29(16-19-37(3)30(28)20-27)34-24-8-10-25(11-9-24)35-31(39)22-4-6-23(7-5-22)33-26-14-17-36(2)18-15-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-20H,1-3H3,(H2,32,34,35,38,39);2*2-5H,1H3,(H,8,9,10)
InChIKeyNEAQKVHGPHWQTP-UHFFFAOYSA-N
XLogP6.98
TPSA204.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.01
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) with MolForge

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Related Compounds

SN 6999
CID 149449
Quinolinium dibromide
CID 162087
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
1-Methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium
CID 128904
Acridinium, 3-amino-10-methyl-9-(p-(p-((1-methylpyridinium-4-yl)amino)benzamido)anilino)-, dichloride
CID 50242
SN 7167
CID 124128
SN 5673
CID 146474
Cain quinolinium
CID 162496
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-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate
CID 204645

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) (CID 86215583) is N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) is CC(=O)Nc1ccc2c(Nc3ccc(NC(=O)c4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?
The InChIKey is NEAQKVHGPHWQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2.2C7H8O3S/c1-21(38)32-27-12-13-28-29(16-19-37(3)30(28)20-27)34-24-8-10-25(11-9-24)35-31(39)22-4-6-23(7-5-22)33-26-14-17-36(2)18-15-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-20H,1-3H3,(H2,32,34,35,38,39);2*2-5H,1H3,(H,8,9,10).
What are the key properties of N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?
N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) has a molecular weight of 861.01 g/mol, XLogP of 6.98, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 86215583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).