trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper

C16H12ClCuN3Na3O11S3+3 — CID 90659662

About trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper

trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper (PubChem CID 90659662) has the molecular formula C16H12ClCuN3Na3O11S3+3 and a molecular weight of 686.45 g/mol. Its IUPAC name is trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper.

Molecular Properties

• Compound Name: trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper
• PubChem CID: 90659662
• Molecular Formula: C16H12ClCuN3Na3O11S3+3
• Molecular Weight: 686.45 g/mol
• Exact Mass: 684.83
• IUPAC Name: trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper
• SMILES: Nc1cc(S(=O)(=O)O)cc2c1C(=O)C(=NNc1cc(S(=O)(=O)O)cc(Cl)c1O)C(S(=O)(=O)O)=C2.[Cu].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H12ClN3O11S3.Cu.3Na/c17-9-3-8(33(26,27)28)5-11(15(9)21)19-20-14-12(34(29,30)31)2-6-1-7(32(23,24)25)4-10(18)13(6)16(14)22;;;;/h1-5,19,21H,18H2,(H,23,24,25)(H,26,27,28)(H,29,30,31);;;;/q;;3*+1
• InChIKey: KHPNWYPDVROZGM-UHFFFAOYSA-N
• XLogP: -7.98
• TPSA: 250.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.45
LogP ≤ 5	-7.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper?

The IUPAC name of trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper (CID 90659662) is trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper.

What is the SMILES notation for trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper?

The canonical SMILES for trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper is Nc1cc(S(=O)(=O)O)cc2c1C(=O)C(=NNc1cc(S(=O)(=O)O)cc(Cl)c1O)C(S(=O)(=O)O)=C2.[Cu].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper?

The InChIKey is KHPNWYPDVROZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O11S3.Cu.3Na/c17-9-3-8(33(26,27)28)5-11(15(9)21)19-20-14-12(34(29,30)31)2-6-1-7(32(23,24)25)4-10(18)13(6)16(14)22;;;;/h1-5,19,21H,18H2,(H,23,24,25)(H,26,27,28)(H,29,30,31);;;;/q;;3*+1.

What are the key properties of trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper?

trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper has a molecular weight of 686.45 g/mol, XLogP of -7.98, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper is sourced from PubChem (CID 90659662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).