trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate

C32H19N4Na3O11S3 — CID 2753299

About trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate

trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate (PubChem CID 2753299) has the molecular formula C32H19N4Na3O11S3 and a molecular weight of 800.69 g/mol. Its IUPAC name is trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate.

Molecular Properties

• Compound Name: trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate
• PubChem CID: 2753299
• Molecular Formula: C32H19N4Na3O11S3
• Molecular Weight: 800.69 g/mol
• Exact Mass: 799.99
• IUPAC Name: trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate
• SMILES: O=S(=O)([O-])c1cc2cccc(S(=O)(=O)[O-])c2c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3c(O)ccc4cccc(S(=O)(=O)[O-])c34)cc2)cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H22N4O11S3.3Na/c37-24-16-11-20-3-1-5-25(48(39,40)41)28(20)30(24)35-33-22-12-7-18(8-13-22)19-9-14-23(15-10-19)34-36-31-27(50(45,46)47)17-21-4-2-6-26(49(42,43)44)29(21)32(31)38;;;/h1-17,37-38H,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b35-33+,36-34+
• InChIKey: JVOLOVNUEVNTFN-BCYCOXNYSA-K
• XLogP: -2.37
• TPSA: 261.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.69
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate?

The IUPAC name of trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate (CID 2753299) is trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate.

What is the SMILES notation for trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate?

The canonical SMILES for trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate is O=S(=O)([O-])c1cc2cccc(S(=O)(=O)[O-])c2c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3c(O)ccc4cccc(S(=O)(=O)[O-])c34)cc2)cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate?

The InChIKey is JVOLOVNUEVNTFN-BCYCOXNYSA-K. The full InChI is InChI=1S/C32H22N4O11S3.3Na/c37-24-16-11-20-3-1-5-25(48(39,40)41)28(20)30(24)35-33-22-12-7-18(8-13-22)19-9-14-23(15-10-19)34-36-31-27(50(45,46)47)17-21-4-2-6-26(49(42,43)44)29(21)32(31)38;;;/h1-17,37-38H,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b35-33+,36-34+;;;.

What are the key properties of trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate?

trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate has a molecular weight of 800.69 g/mol, XLogP of -2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate is sourced from PubChem (CID 2753299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).