4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)

C51H47N7O9S2 — CID 3052474

IUPAC4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)c6ccc(N)cc56)cc4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C37H31N7O3.2C7H8O3S/c1-43-20-3-4-31(23-43)42-37(47)26-9-12-29(13-10-26)40-35(45)24-5-7-25(8-6-24)36(46)41-30-16-14-28(15-17-30)39-33-19-21-44(2)34-18-11-27(38)22-32(33)34;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-23H,38H2,1-2H3,(H2-,40,41,42,45,46,47);2*2-5H,1H3,(H,8,9,10)
InChIKeyIKGPUZDGQFBSGO-UHFFFAOYSA-N
MW966.11 g/mol
LogP7.37
Rot. Bonds10

About 4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)

4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 3052474) has the molecular formula C51H47N7O9S2 and a molecular weight of 966.11 g/mol. Its IUPAC name is 4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
PubChem CID3052474
Molecular FormulaC51H47N7O9S2
Molecular Weight966.11 g/mol
Exact Mass965.29
IUPAC Name4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)c6ccc(N)cc56)cc4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C37H31N7O3.2C7H8O3S/c1-43-20-3-4-31(23-43)42-37(47)26-9-12-29(13-10-26)40-35(45)24-5-7-25(8-6-24)36(46)41-30-16-14-28(15-17-30)39-33-19-21-44(2)34-18-11-27(38)22-32(33)34;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-23H,38H2,1-2H3,(H2-,40,41,42,45,46,47);2*2-5H,1H3,(H,8,9,10)
InChIKeyIKGPUZDGQFBSGO-UHFFFAOYSA-N
XLogP7.37
TPSA247.51 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.11
LogP ≤ 57.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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 4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 3052474) is 4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is C[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)c6ccc(N)cc56)cc4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The InChIKey is IKGPUZDGQFBSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O3.2C7H8O3S/c1-43-20-3-4-31(23-43)42-37(47)26-9-12-29(13-10-26)40-35(45)24-5-7-25(8-6-24)36(46)41-30-16-14-28(15-17-30)39-33-19-21-44(2)34-18-11-27(38)22-32(33)34;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-23H,38H2,1-2H3,(H2-,40,41,42,45,46,47);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 966.11 g/mol, XLogP of 7.37, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 3052474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).