pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate

C36H32CrN14Na5O19S4+5 — CID 170840577

About pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate

pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate (PubChem CID 170840577) has the molecular formula C36H32CrN14Na5O19S4+5 and a molecular weight of 1259.94 g/mol. Its IUPAC name is pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate.

Molecular Properties

• Compound Name: pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate
• PubChem CID: 170840577
• Molecular Formula: C36H32CrN14Na5O19S4+5
• Molecular Weight: 1259.94 g/mol
• Exact Mass: 1258.97
• IUPAC Name: pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate
• SMILES: Nc1cc(N)c(/N=N/c2cc([N+](=O)[O-])cc(S(=O)(=O)O)c2O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1.Nc1cc(N)c(/N=N/c2cc([N+](=O)[O-])cc(S(=O)(=O)O)c2O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1.O.[Cr].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C18H15N7O9S2.Cr.5Na.H2O/c2*19-12-7-13(20)15(8-14(12)22-21-9-1-3-11(4-2-9)35(29,30)31)23-24-16-5-10(25(27)28)6-17(18(16)26)36(32,33)34;;;;;;;/h2*1-8,26H,19-20H2,(H,29,30,31)(H,32,33,34);;;;;;;1H2/q;;;5*+1;/b2*22-21+,24-23+
• InChIKey: VCXICWDHDCQTGB-YUZCSIEPSA-N
• XLogP: -8.23
• TPSA: 578.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.94
LogP ≤ 5	-8.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate?

The IUPAC name of pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate (CID 170840577) is pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate.

What is the SMILES notation for pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate?

The canonical SMILES for pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate is Nc1cc(N)c(/N=N/c2cc([N+](=O)[O-])cc(S(=O)(=O)O)c2O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1.Nc1cc(N)c(/N=N/c2cc([N+](=O)[O-])cc(S(=O)(=O)O)c2O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1.O.[Cr].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate?

The InChIKey is VCXICWDHDCQTGB-YUZCSIEPSA-N. The full InChI is InChI=1S/2C18H15N7O9S2.Cr.5Na.H2O/c2*19-12-7-13(20)15(8-14(12)22-21-9-1-3-11(4-2-9)35(29,30)31)23-24-16-5-10(25(27)28)6-17(18(16)26)36(32,33)34;;;;;;;/h2*1-8,26H,19-20H2,(H,29,30,31)(H,32,33,34);;;;;;;1H2/q;;;5*+1;/b2*22-21+,24-23+;;;;;;;.

What are the key properties of pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate?

pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate has a molecular weight of 1259.94 g/mol, XLogP of -8.23, 14 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate is sourced from PubChem (CID 170840577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).