5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid

C35H24N2O12S2 — CID 101397105

IUPAC5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid
SMILESNc1c(S(=O)(=O)O)cc2c3c(cc(S(=O)(=O)O)cc13)C(=O)N(Cc1ccc(/C=C/c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)cc3)cc1)C2=O
InChIInChI=1S/C35H24N2O12S2/c36-31-26-14-25(50(44,45)46)15-27-30(26)28(16-29(31)51(47,48)49)33(39)37(32(27)38)17-20-5-3-18(4-6-20)1-2-19-7-9-21(10-8-19)22-11-23(34(40)41)13-24(12-22)35(42)43/h1-16H,17,36H2,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)/b2-1+
InChIKeyZRUOHOYQGFXHSN-OWOJBTEDSA-N
MW728.71 g/mol
LogP4.95
Rot. Bonds9

About 5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid

5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 101397105) has the molecular formula C35H24N2O12S2 and a molecular weight of 728.71 g/mol. Its IUPAC name is 5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid
PubChem CID101397105
Molecular FormulaC35H24N2O12S2
Molecular Weight728.71 g/mol
Exact Mass728.08
IUPAC Name5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid
SMILESNc1c(S(=O)(=O)O)cc2c3c(cc(S(=O)(=O)O)cc13)C(=O)N(Cc1ccc(/C=C/c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)cc3)cc1)C2=O
InChIInChI=1S/C35H24N2O12S2/c36-31-26-14-25(50(44,45)46)15-27-30(26)28(16-29(31)51(47,48)49)33(39)37(32(27)38)17-20-5-3-18(4-6-20)1-2-19-7-9-21(10-8-19)22-11-23(34(40)41)13-24(12-22)35(42)43/h1-16H,17,36H2,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)/b2-1+
InChIKeyZRUOHOYQGFXHSN-OWOJBTEDSA-N
XLogP4.95
TPSA246.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.71
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid (CID 101397105) is 5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid is Nc1c(S(=O)(=O)O)cc2c3c(cc(S(=O)(=O)O)cc13)C(=O)N(Cc1ccc(/C=C/c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)cc3)cc1)C2=O.
What is the InChIKey of 5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZRUOHOYQGFXHSN-OWOJBTEDSA-N. The full InChI is InChI=1S/C35H24N2O12S2/c36-31-26-14-25(50(44,45)46)15-27-30(26)28(16-29(31)51(47,48)49)33(39)37(32(27)38)17-20-5-3-18(4-6-20)1-2-19-7-9-21(10-8-19)22-11-23(34(40)41)13-24(12-22)35(42)43/h1-16H,17,36H2,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)/b2-1+.
What are the key properties of 5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid?
5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 728.71 g/mol, XLogP of 4.95, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-[4-[(6-amino-1,3-dioxo-5,8-disulfobenzo[de]isoquinolin-2-yl)methyl]phenyl]ethenyl]phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101397105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).