4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)

C44H43N5O7S2 — CID 21151524

IUPAC4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc2c(Nc3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c12
InChIInChI=1S/C30H27N5O.2C7H8O3S/c1-21-5-4-6-27-28(17-20-35(3)29(21)27)32-24-9-7-22(8-10-24)30(36)33-25-13-11-23(12-14-25)31-26-15-18-34(2)19-16-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-20H,1-3H3,(H,33,36);2*2-5H,1H3,(H,8,9,10)
InChIKeyWYWWRCNCCRWKTB-UHFFFAOYSA-N
MW817.99 g/mol
LogP7.33
Rot. Bonds8

About 4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)

4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 21151524) has the molecular formula C44H43N5O7S2 and a molecular weight of 817.99 g/mol. Its IUPAC name is 4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)
PubChem CID21151524
Molecular FormulaC44H43N5O7S2
Molecular Weight817.99 g/mol
Exact Mass817.26
IUPAC Name4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc2c(Nc3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c12
InChIInChI=1S/C30H27N5O.2C7H8O3S/c1-21-5-4-6-27-28(17-20-35(3)29(21)27)32-24-9-7-22(8-10-24)30(36)33-25-13-11-23(12-14-25)31-26-15-18-34(2)19-16-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-20H,1-3H3,(H,33,36);2*2-5H,1H3,(H,8,9,10)
InChIKeyWYWWRCNCCRWKTB-UHFFFAOYSA-N
XLogP7.33
TPSA175.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.99
LogP ≤ 57.33
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'}

Analyze 4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate) (CID 21151524) is 4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate) is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc2c(Nc3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c12.
What is the InChIKey of 4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The InChIKey is WYWWRCNCCRWKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O.2C7H8O3S/c1-21-5-4-6-27-28(17-20-35(3)29(21)27)32-24-9-7-22(8-10-24)30(36)33-25-13-11-23(12-14-25)31-26-15-18-34(2)19-16-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-20H,1-3H3,(H,33,36);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)?
4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate) has a molecular weight of 817.99 g/mol, XLogP of 7.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,8-dimethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 21151524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).