4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)

C48H50N10O8S2 — CID 90669889

IUPAC4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESCC[n+]1cc(-c2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(-c5c[n+](CC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H34N10O2.2C7H8O3S/c1-3-43-19-27(30(35)41-33(43)37)22-10-14-25(15-11-22)39-29(45)18-7-21-5-8-24(9-6-21)32(46)40-26-16-12-23(13-17-26)28-20-44(4-2)34(38)42-31(28)36;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,3-4H2,1-2H3,(H8,35,36,37,38,39,40,41,42,45,46);2*2-5H,1H3,(H,8,9,10)/b18-7+;;
InChIKeyWZNPBOUPXORZPT-LEEZJRHMSA-N
MW959.12 g/mol
LogP5.46
Rot. Bonds11

About 4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)

4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 90669889) has the molecular formula C48H50N10O8S2 and a molecular weight of 959.12 g/mol. Its IUPAC name is 4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
PubChem CID90669889
Molecular FormulaC48H50N10O8S2
Molecular Weight959.12 g/mol
Exact Mass958.33
IUPAC Name4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESCC[n+]1cc(-c2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(-c5c[n+](CC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H34N10O2.2C7H8O3S/c1-3-43-19-27(30(35)41-33(43)37)22-10-14-25(15-11-22)39-29(45)18-7-21-5-8-24(9-6-21)32(46)40-26-16-12-23(13-17-26)28-20-44(4-2)34(38)42-31(28)36;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,3-4H2,1-2H3,(H8,35,36,37,38,39,40,41,42,45,46);2*2-5H,1H3,(H,8,9,10)/b18-7+;;
InChIKeyWZNPBOUPXORZPT-LEEZJRHMSA-N
XLogP5.46
TPSA310.22 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500959.12
LogP ≤ 55.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) (CID 90669889) is 4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) is CC[n+]1cc(-c2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(-c5c[n+](CC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The InChIKey is WZNPBOUPXORZPT-LEEZJRHMSA-N. The full InChI is InChI=1S/C34H34N10O2.2C7H8O3S/c1-3-43-19-27(30(35)41-33(43)37)22-10-14-25(15-11-22)39-29(45)18-7-21-5-8-24(9-6-21)32(46)40-26-16-12-23(13-17-26)28-20-44(4-2)34(38)42-31(28)36;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,3-4H2,1-2H3,(H8,35,36,37,38,39,40,41,42,45,46);2*2-5H,1H3,(H,8,9,10)/b18-7+;;.
What are the key properties of 4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) has a molecular weight of 959.12 g/mol, XLogP of 5.46, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 90669889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).