4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate

C17H7NO14S2-2 — CID 102001708

IUPAC4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate
SMILESO=C([O-])c1cc(S(=O)(=O)O)c2cc3c(S(=O)(=O)O)cc(C(=O)[O-])c(C(=O)O)c3nc2c1C(=O)O
InChIInChI=1S/C17H9NO14S2/c19-14(20)6-2-8(33(27,28)29)4-1-5-9(34(30,31)32)3-7(15(21)22)11(17(25)26)13(5)18-12(4)10(6)16(23)24/h1-3H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28,29)(H,30,31,32)/p-2
InChIKeyJIEHIMJYXIWELP-UHFFFAOYSA-L
MW513.37 g/mol
LogP-2.00
Rot. Bonds6

About 4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate

4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate (PubChem CID 102001708) has the molecular formula C17H7NO14S2-2 and a molecular weight of 513.37 g/mol. Its IUPAC name is 4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate.

Molecular Properties

Compound Name4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate
PubChem CID102001708
Molecular FormulaC17H7NO14S2-2
Molecular Weight513.37 g/mol
Exact Mass512.93
IUPAC Name4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate
SMILESO=C([O-])c1cc(S(=O)(=O)O)c2cc3c(S(=O)(=O)O)cc(C(=O)[O-])c(C(=O)O)c3nc2c1C(=O)O
InChIInChI=1S/C17H9NO14S2/c19-14(20)6-2-8(33(27,28)29)4-1-5-9(34(30,31)32)3-7(15(21)22)11(17(25)26)13(5)18-12(4)10(6)16(23)24/h1-3H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28,29)(H,30,31,32)/p-2
InChIKeyJIEHIMJYXIWELP-UHFFFAOYSA-L
XLogP-2.00
TPSA276.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.37
LogP ≤ 5-2.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate
CID 143413973
1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid
CID 5250962
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride
CID 173045558
quinoline-3,5,7,8-tetracarboxylic acid
CID 22158765
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate
CID 141467983
disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate
CID 170847012
tetrakis(3-sulfophthalate);bis(titanium(4+))
CID 162095453
magnesium bis(2-sulfobenzoate)
CID 141193251
4-sulfobenzene-1,2,3-tricarboxylic acid
CID 19039262

Frequently Asked Questions

What is the IUPAC name of 4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate?
The IUPAC name of 4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate (CID 102001708) is 4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate.
What is the SMILES notation for 4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate?
The canonical SMILES for 4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate is O=C([O-])c1cc(S(=O)(=O)O)c2cc3c(S(=O)(=O)O)cc(C(=O)[O-])c(C(=O)O)c3nc2c1C(=O)O.
What is the InChIKey of 4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate?
The InChIKey is JIEHIMJYXIWELP-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H9NO14S2/c19-14(20)6-2-8(33(27,28)29)4-1-5-9(34(30,31)32)3-7(15(21)22)11(17(25)26)13(5)18-12(4)10(6)16(23)24/h1-3H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28,29)(H,30,31,32)/p-2.
What are the key properties of 4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate?
4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate has a molecular weight of 513.37 g/mol, XLogP of -2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate is sourced from PubChem (CID 102001708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).