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

C46H51N9O7S2 — CID 90669901

IUPAC2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESCCC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccc(N)cc45)cc3N)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H35N9O.2C7H8O3S/c1-3-14-40-16-13-28(25-17-21(33)7-12-29(25)40)37-23-10-11-24(27(34)18-23)31(42)38-22-8-5-20(6-9-22)26-19-41(15-4-2)32(36)39-30(26)35;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-13,16-19H,3-4,14-15,33H2,1-2H3,(H6,34,35,36,38,39,42);2*2-5H,1H3,(H,8,9,10)
InChIKeyFQSQLCIDQXOVBA-UHFFFAOYSA-N
MW906.10 g/mol
LogP6.42
Rot. Bonds11

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

2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 90669901) has the molecular formula C46H51N9O7S2 and a molecular weight of 906.10 g/mol. Its IUPAC name is 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
PubChem CID90669901
Molecular FormulaC46H51N9O7S2
Molecular Weight906.10 g/mol
Exact Mass905.34
IUPAC Name2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESCCC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccc(N)cc45)cc3N)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H35N9O.2C7H8O3S/c1-3-14-40-16-13-28(25-17-21(33)7-12-29(25)40)37-23-10-11-24(27(34)18-23)31(42)38-22-8-5-20(6-9-22)26-19-41(15-4-2)32(36)39-30(26)35;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-13,16-19H,3-4,14-15,33H2,1-2H3,(H6,34,35,36,38,39,42);2*2-5H,1H3,(H,8,9,10)
InChIKeyFQSQLCIDQXOVBA-UHFFFAOYSA-N
XLogP6.42
TPSA280.26 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500906.10
LogP ≤ 56.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) (CID 90669901) is 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) is CCC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)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-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The InChIKey is FQSQLCIDQXOVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N9O.2C7H8O3S/c1-3-14-40-16-13-28(25-17-21(33)7-12-29(25)40)37-23-10-11-24(27(34)18-23)31(42)38-22-8-5-20(6-9-22)26-19-41(15-4-2)32(36)39-30(26)35;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-13,16-19H,3-4,14-15,33H2,1-2H3,(H6,34,35,36,38,39,42);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) has a molecular weight of 906.10 g/mol, XLogP of 6.42, 11 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-propylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 90669901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).