trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

C26H19N6Na3O14S3 — CID 170845985

About trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (PubChem CID 170845985) has the molecular formula C26H19N6Na3O14S3 and a molecular weight of 804.64 g/mol. Its IUPAC name is trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
• PubChem CID: 170845985
• Molecular Formula: C26H19N6Na3O14S3
• Molecular Weight: 804.64 g/mol
• Exact Mass: 803.98
• IUPAC Name: trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
• SMILES: COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(NC(C)=O)c2c1[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H22N6O14S3.3Na/c1-12-6-19(21(46-3)11-18(12)29-28-17-5-4-15(32(35)36)9-22(17)48(40,41)42)30-31-25-23(49(43,44)45)8-14-7-16(47(37,38)39)10-20(27-13(2)33)24(14)26(25)34;;;/h4-11,34H,1-3H3,(H,27,33)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3/b29-28+,31-30+
• InChIKey: MSKPSYHSTBZRNV-QNAXCTTKSA-K
• XLogP: -5.01
• TPSA: 322.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.64
LogP ≤ 5	-5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

The IUPAC name of trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (CID 170845985) is trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.

What is the SMILES notation for trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

The canonical SMILES for trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(NC(C)=O)c2c1[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

The InChIKey is MSKPSYHSTBZRNV-QNAXCTTKSA-K. The full InChI is InChI=1S/C26H22N6O14S3.3Na/c1-12-6-19(21(46-3)11-18(12)29-28-17-5-4-15(32(35)36)9-22(17)48(40,41)42)30-31-25-23(49(43,44)45)8-14-7-16(47(37,38)39)10-20(27-13(2)33)24(14)26(25)34;;;/h4-11,34H,1-3H3,(H,27,33)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3/b29-28+,31-30+;;;.

What are the key properties of trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate has a molecular weight of 804.64 g/mol, XLogP of -5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 170845985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).