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

C42H41N7O7S2 — CID 90669915

IUPAC4-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4nc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H25N7O.2C7H8O3S/c1-34-15-13-24(14-16-34)31-21-8-10-23(11-9-21)33-28(36)19-3-6-22(7-4-19)32-27-25-17-20(29)5-12-26(25)35(2)18-30-27;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-18H,29H2,1-2H3,(H,33,36);2*2-5H,1H3,(H,8,9,10)
InChIKeyIZPRCXCGHVRMDI-UHFFFAOYSA-N
MW819.97 g/mol
LogP6.00
Rot. Bonds8

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

4-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 90669915) has the molecular formula C42H41N7O7S2 and a molecular weight of 819.97 g/mol. Its IUPAC name is 4-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name4-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)
PubChem CID90669915
Molecular FormulaC42H41N7O7S2
Molecular Weight819.97 g/mol
Exact Mass819.25
IUPAC Name4-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4nc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H25N7O.2C7H8O3S/c1-34-15-13-24(14-16-34)31-21-8-10-23(11-9-21)33-28(36)19-3-6-22(7-4-19)32-27-25-17-20(29)5-12-26(25)35(2)18-30-27;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-18H,29H2,1-2H3,(H,33,36);2*2-5H,1H3,(H,8,9,10)
InChIKeyIZPRCXCGHVRMDI-UHFFFAOYSA-N
XLogP6.00
TPSA214.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.97
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 4-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate) (CID 90669915) is 4-[(6-amino-1-methylquinazolin-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-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 4-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate) is C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4nc[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 4-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The InChIKey is IZPRCXCGHVRMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O.2C7H8O3S/c1-34-15-13-24(14-16-34)31-21-8-10-23(11-9-21)33-28(36)19-3-6-22(7-4-19)32-27-25-17-20(29)5-12-26(25)35(2)18-30-27;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-18H,29H2,1-2H3,(H,33,36);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 4-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)?
4-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate) has a molecular weight of 819.97 g/mol, XLogP of 6.00, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 90669915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).