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

C44H47N9O7S2 — CID 90669900

IUPAC2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESCC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccc(N)cc45)cc3N)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H31N9O.2C7H8O3S/c1-3-38-14-13-26(23-15-19(31)7-12-27(23)38)35-21-10-11-22(25(32)16-21)29(40)36-20-8-5-18(6-9-20)24-17-39(4-2)30(34)37-28(24)33;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-17H,3-4,31H2,1-2H3,(H6,32,33,34,36,37,40);2*2-5H,1H3,(H,8,9,10)
InChIKeyZDYSOPDMOMQGJU-UHFFFAOYSA-N
MW878.05 g/mol
LogP5.64
Rot. Bonds9

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

2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 90669900) has the molecular formula C44H47N9O7S2 and a molecular weight of 878.05 g/mol. Its IUPAC name is 2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
PubChem CID90669900
Molecular FormulaC44H47N9O7S2
Molecular Weight878.05 g/mol
Exact Mass877.30
IUPAC Name2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESCC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccc(N)cc45)cc3N)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H31N9O.2C7H8O3S/c1-3-38-14-13-26(23-15-19(31)7-12-27(23)38)35-21-10-11-22(25(32)16-21)29(40)36-20-8-5-18(6-9-20)24-17-39(4-2)30(34)37-28(24)33;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-17H,3-4,31H2,1-2H3,(H6,32,33,34,36,37,40);2*2-5H,1H3,(H,8,9,10)
InChIKeyZDYSOPDMOMQGJU-UHFFFAOYSA-N
XLogP5.64
TPSA280.26 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500878.05
LogP ≤ 55.64
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-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) (CID 90669900) is 2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) is CC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)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-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The InChIKey is ZDYSOPDMOMQGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O.2C7H8O3S/c1-3-38-14-13-26(23-15-19(31)7-12-27(23)38)35-21-10-11-22(25(32)16-21)29(40)36-20-8-5-18(6-9-20)24-17-39(4-2)30(34)37-28(24)33;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-17H,3-4,31H2,1-2H3,(H6,32,33,34,36,37,40);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) has a molecular weight of 878.05 g/mol, XLogP of 5.64, 9 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-ethylquinolin-1-ium-4-yl)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 90669900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).