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

C43H41N5O7S2 — CID 90669892

IUPACbis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide
SMILESC[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H25N5O.2C7H8O3S/c1-33-18-15-25(16-19-33)30-22-9-7-21(8-10-22)29(35)32-24-13-11-23(12-14-24)31-27-17-20-34(2)28-6-4-3-5-26(27)28;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-20H,1-2H3,(H,32,35);2*2-5H,1H3,(H,8,9,10)
InChIKeyFWTLAKRSDXBSQM-UHFFFAOYSA-N
MW803.96 g/mol
LogP7.03
Rot. Bonds8

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

bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide (PubChem CID 90669892) has the molecular formula C43H41N5O7S2 and a molecular weight of 803.96 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide
PubChem CID90669892
Molecular FormulaC43H41N5O7S2
Molecular Weight803.96 g/mol
Exact Mass803.24
IUPAC Namebis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide
SMILESC[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H25N5O.2C7H8O3S/c1-33-18-15-25(16-19-33)30-22-9-7-21(8-10-22)29(35)32-24-13-11-23(12-14-24)31-27-17-20-34(2)28-6-4-3-5-26(27)28;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-20H,1-2H3,(H,32,35);2*2-5H,1H3,(H,8,9,10)
InChIKeyFWTLAKRSDXBSQM-UHFFFAOYSA-N
XLogP7.03
TPSA175.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.96
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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
3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)-N-(pyridin-4-yl)benzamide
CID 21865580
Losulazine
CID 54750
Acridinium, 3-amino-10-methyl-9-(p-(p-((1-methylpyridinium-4-yl)amino)benzamido)anilino)-, dichloride
CID 50242
Acridinium, 2-amino-10-methyl-9-(p-((p-((1-methylpyridinium-3-yl)carbamoyl)phenyl)carbamoyl)anilino)-, dichloride
CID 50246
SN 7167
CID 124128
SN 5673
CID 146474
Cain quinolinium
CID 162496

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide?
The IUPAC name of bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide (CID 90669892) is bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide?
The canonical SMILES for bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide is C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide?
The InChIKey is FWTLAKRSDXBSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O.2C7H8O3S/c1-33-18-15-25(16-19-33)30-22-9-7-21(8-10-22)29(35)32-24-13-11-23(12-14-24)31-27-17-20-34(2)28-6-4-3-5-26(27)28;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-20H,1-2H3,(H,32,35);2*2-5H,1H3,(H,8,9,10).
What are the key properties of bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide?
bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide has a molecular weight of 803.96 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 90669892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).