(E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate)

C45H44N6O7S2 — CID 6444879

IUPAC(E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C31H28N6O.2C7H8O3S/c1-36-18-15-27(16-19-36)33-24-9-11-26(12-10-24)35-31(38)14-5-22-3-7-25(8-4-22)34-29-17-20-37(2)30-13-6-23(32)21-28(29)30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-21H,32H2,1-2H3,(H,35,38);2*2-5H,1H3,(H,8,9,10)/b14-5+;;
InChIKeyPMIBQAOTVBWTBR-UPWXDAOZSA-N
MW845.02 g/mol
LogP7.01
Rot. Bonds9

About (E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate)

(E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate) (PubChem CID 6444879) has the molecular formula C45H44N6O7S2 and a molecular weight of 845.02 g/mol. Its IUPAC name is (E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name(E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate)
PubChem CID6444879
Molecular FormulaC45H44N6O7S2
Molecular Weight845.02 g/mol
Exact Mass844.27
IUPAC Name(E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C31H28N6O.2C7H8O3S/c1-36-18-15-27(16-19-36)33-24-9-11-26(12-10-24)35-31(38)14-5-22-3-7-25(8-4-22)34-29-17-20-37(2)30-13-6-23(32)21-28(29)30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-21H,32H2,1-2H3,(H,35,38);2*2-5H,1H3,(H,8,9,10)/b14-5+;;
InChIKeyPMIBQAOTVBWTBR-UPWXDAOZSA-N
XLogP7.01
TPSA201.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.02
LogP ≤ 57.01
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': 'Michael_acceptor_1', '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 (E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of (E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate) (CID 6444879) is (E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for (E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for (E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate) is C[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(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 (E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate)?
The InChIKey is PMIBQAOTVBWTBR-UPWXDAOZSA-N. The full InChI is InChI=1S/C31H28N6O.2C7H8O3S/c1-36-18-15-27(16-19-36)33-24-9-11-26(12-10-24)35-31(38)14-5-22-3-7-25(8-4-22)34-29-17-20-37(2)30-13-6-23(32)21-28(29)30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-21H,32H2,1-2H3,(H,35,38);2*2-5H,1H3,(H,8,9,10)/b14-5+;;.
What are the key properties of (E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate)?
(E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate) has a molecular weight of 845.02 g/mol, XLogP of 7.01, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 6444879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).