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

C42H41N7O7S2 — CID 90669897

IUPACN-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H25N7O.2C7H8O3S/c1-34-16-15-24(22-5-3-4-6-25(22)34)31-20-13-9-19(10-14-20)27(36)32-21-11-7-18(8-12-21)23-17-35(2)28(30)33-26(23)29;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-17H,1-2H3,(H4,29,30,32,33,36);2*2-5H,1H3,(H,8,9,10)
InChIKeyYUQASJVJBAQINJ-UHFFFAOYSA-N
MW819.97 g/mol
LogP5.51
Rot. Bonds7

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

N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 90669897) has the molecular formula C42H41N7O7S2 and a molecular weight of 819.97 g/mol. Its IUPAC name is N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound NameN-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
PubChem CID90669897
Molecular FormulaC42H41N7O7S2
Molecular Weight819.97 g/mol
Exact Mass819.25
IUPAC NameN-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H25N7O.2C7H8O3S/c1-34-16-15-24(22-5-3-4-6-25(22)34)31-20-13-9-19(10-14-20)27(36)32-21-11-7-18(8-12-21)23-17-35(2)28(30)33-26(23)29;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-17H,1-2H3,(H4,29,30,32,33,36);2*2-5H,1H3,(H,8,9,10)
InChIKeyYUQASJVJBAQINJ-UHFFFAOYSA-N
XLogP5.51
TPSA228.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.97
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) (CID 90669897) is N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) is C[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?
The InChIKey is YUQASJVJBAQINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O.2C7H8O3S/c1-34-16-15-24(22-5-3-4-6-25(22)34)31-20-13-9-19(10-14-20)27(36)32-21-11-7-18(8-12-21)23-17-35(2)28(30)33-26(23)29;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-17H,1-2H3,(H4,29,30,32,33,36);2*2-5H,1H3,(H,8,9,10).
What are the key properties of N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?
N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) has a molecular weight of 819.97 g/mol, XLogP of 5.51, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 90669897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).