trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate

C21H18N3Na3O15S4 — CID 135755609

About trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate

trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate (PubChem CID 135755609) has the molecular formula C21H18N3Na3O15S4 and a molecular weight of 749.62 g/mol. Its IUPAC name is trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 135755609
• Molecular Formula: C21H18N3Na3O15S4
• Molecular Weight: 749.62 g/mol
• Exact Mass: 748.93
• IUPAC Name: trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
• SMILES: COc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)cc1S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C21H21N3O15S4.3Na/c1-11(25)22-15-10-14(41(29,30)31)7-12-8-18(42(32,33)34)20(21(26)19(12)15)24-23-13-3-4-16(38-2)17(9-13)40(27,28)6-5-39-43(35,36)37;;;/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,25)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/b24-23+
• InChIKey: SBUCRPOEIUCKIJ-XQGDHJSGSA-K
• XLogP: -8.00
• TPSA: 298.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.62
LogP ≤ 5	-8.00
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate (CID 135755609) is trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate is COc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)cc1S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is SBUCRPOEIUCKIJ-XQGDHJSGSA-K. The full InChI is InChI=1S/C21H21N3O15S4.3Na/c1-11(25)22-15-10-14(41(29,30)31)7-12-8-18(42(32,33)34)20(21(26)19(12)15)24-23-13-3-4-16(38-2)17(9-13)40(27,28)6-5-39-43(35,36)37;;;/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,25)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/b24-23+;;;.

What are the key properties of trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 749.62 g/mol, XLogP of -8.00, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 135755609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).