2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)

C42H43N9O7S2 — CID 90669899

IUPAC2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H27N9O.2C7H8O3S/c1-36-12-11-24(21-13-17(29)5-10-25(21)36)33-19-8-9-20(23(30)14-19)27(38)34-18-6-3-16(4-7-18)22-15-37(2)28(32)35-26(22)31;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-15H,29H2,1-2H3,(H6,30,31,32,34,35,38);2*2-5H,1H3,(H,8,9,10)
InChIKeyGOALGZZORMYZAZ-UHFFFAOYSA-N
MW850.00 g/mol
LogP4.67
Rot. Bonds7

About 2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)

2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 90669899) has the molecular formula C42H43N9O7S2 and a molecular weight of 850.00 g/mol. Its IUPAC name is 2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
PubChem CID90669899
Molecular FormulaC42H43N9O7S2
Molecular Weight850.00 g/mol
Exact Mass849.27
IUPAC Name2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H27N9O.2C7H8O3S/c1-36-12-11-24(21-13-17(29)5-10-25(21)36)33-19-8-9-20(23(30)14-19)27(38)34-18-6-3-16(4-7-18)22-15-37(2)28(32)35-26(22)31;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-15H,29H2,1-2H3,(H6,30,31,32,34,35,38);2*2-5H,1H3,(H,8,9,10)
InChIKeyGOALGZZORMYZAZ-UHFFFAOYSA-N
XLogP4.67
TPSA280.26 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.00
LogP ≤ 54.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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 2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) (CID 90669899) is 2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) is C[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The InChIKey is GOALGZZORMYZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O.2C7H8O3S/c1-36-12-11-24(21-13-17(29)5-10-25(21)36)33-19-8-9-20(23(30)14-19)27(38)34-18-6-3-16(4-7-18)22-15-37(2)28(32)35-26(22)31;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-15H,29H2,1-2H3,(H6,30,31,32,34,35,38);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) has a molecular weight of 850.00 g/mol, XLogP of 4.67, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 90669899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).