copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate

C32H27CuN5O7S — CID 139080851

IUPACcopper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate
SMILESO.O.O=C([O-])CNc1ccc(S(=O)(=O)[O-])cc1.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C8H9NO5S.Cu.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;10-8(11)5-9-6-1-3-7(4-2-6)15(12,13)14;;;/h2*1-8H;1-4,9H,5H2,(H,10,11)(H,12,13,14);;2*1H2/q;;;+2;;/p-2
InChIKeyXGCBQYKCQOVBFT-UHFFFAOYSA-L
MW689.21 g/mol
LogP2.67
Rot. Bonds4

About copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate

copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate (PubChem CID 139080851) has the molecular formula C32H27CuN5O7S and a molecular weight of 689.21 g/mol. Its IUPAC name is copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate.

Molecular Properties

Compound Namecopper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate
PubChem CID139080851
Molecular FormulaC32H27CuN5O7S
Molecular Weight689.21 g/mol
Exact Mass688.09
IUPAC Namecopper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate
SMILESO.O.O=C([O-])CNc1ccc(S(=O)(=O)[O-])cc1.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C8H9NO5S.Cu.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;10-8(11)5-9-6-1-3-7(4-2-6)15(12,13)14;;;/h2*1-8H;1-4,9H,5H2,(H,10,11)(H,12,13,14);;2*1H2/q;;;+2;;/p-2
InChIKeyXGCBQYKCQOVBFT-UHFFFAOYSA-L
XLogP2.67
TPSA223.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate?
The IUPAC name of copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate (CID 139080851) is copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate.
What is the SMILES notation for copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate?
The canonical SMILES for copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate is O.O.O=C([O-])CNc1ccc(S(=O)(=O)[O-])cc1.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate?
The InChIKey is XGCBQYKCQOVBFT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.C8H9NO5S.Cu.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;10-8(11)5-9-6-1-3-7(4-2-6)15(12,13)14;;;/h2*1-8H;1-4,9H,5H2,(H,10,11)(H,12,13,14);;2*1H2/q;;;+2;;/p-2.
What are the key properties of copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate?
copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate has a molecular weight of 689.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate is sourced from PubChem (CID 139080851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).