N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)

C43H42N6O7S2 — CID 90669894

IUPACN-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H26N6O.2C7H8O3S/c1-34-16-13-25(14-17-34)31-22-6-3-20(4-7-22)29(36)33-24-10-8-23(9-11-24)32-27-15-18-35(2)28-12-5-21(30)19-26(27)28;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-19H,30H2,1-2H3,(H,33,36);2*2-5H,1H3,(H,8,9,10)
InChIKeyQYNBFUGNQXENKE-UHFFFAOYSA-N
MW818.98 g/mol
LogP6.61
Rot. Bonds8

About N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)

N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 90669894) has the molecular formula C43H42N6O7S2 and a molecular weight of 818.98 g/mol. Its IUPAC name is N-[4-[(6-amino-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-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
PubChem CID90669894
Molecular FormulaC43H42N6O7S2
Molecular Weight818.98 g/mol
Exact Mass818.26
IUPAC NameN-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H26N6O.2C7H8O3S/c1-34-16-13-25(14-17-34)31-22-6-3-20(4-7-22)29(36)33-24-10-8-23(9-11-24)32-27-15-18-35(2)28-12-5-21(30)19-26(27)28;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-19H,30H2,1-2H3,(H,33,36);2*2-5H,1H3,(H,8,9,10)
InChIKeyQYNBFUGNQXENKE-UHFFFAOYSA-N
XLogP6.61
TPSA201.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.98
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-amino-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-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) (CID 90669894) is N-[4-[(6-amino-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-[(6-amino-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-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) is C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?
The InChIKey is QYNBFUGNQXENKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O.2C7H8O3S/c1-34-16-13-25(14-17-34)31-22-6-3-20(4-7-22)29(36)33-24-10-8-23(9-11-24)32-27-15-18-35(2)28-12-5-21(30)19-26(27)28;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-19H,30H2,1-2H3,(H,33,36);2*2-5H,1H3,(H,8,9,10).
What are the key properties of N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?
N-[4-[(6-amino-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 818.98 g/mol, XLogP of 6.61, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-amino-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 90669894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).