disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate

C30H23N3Na2O11S4 — CID 136897509

About disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate

disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate (PubChem CID 136897509) has the molecular formula C30H23N3Na2O11S4 and a molecular weight of 775.77 g/mol. Its IUPAC name is disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 136897509
• Molecular Formula: C30H23N3Na2O11S4
• Molecular Weight: 775.77 g/mol
• Exact Mass: 775.00
• IUPAC Name: disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)c(O)c23)cc1.[Na+].[Na+]
• InChI: InChI=1S/C30H25N3O11S4.2Na/c1-18-3-9-22(10-4-18)45(35,36)23-13-7-21(8-14-23)31-32-29-27(48(42,43)44)16-20-15-25(47(39,40)41)17-26(28(20)30(29)34)33-46(37,38)24-11-5-19(2)6-12-24;;/h3-17,33-34H,1-2H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b32-31+
• InChIKey: MBLMGMYRUNGCFG-GLDAUVFXSA-L
• XLogP: -0.97
• TPSA: 239.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.77
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate (CID 136897509) is disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate is Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)c(O)c23)cc1.[Na+].[Na+].

What is the InChIKey of disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is MBLMGMYRUNGCFG-GLDAUVFXSA-L. The full InChI is InChI=1S/C30H25N3O11S4.2Na/c1-18-3-9-22(10-4-18)45(35,36)23-13-7-21(8-14-23)31-32-29-27(48(42,43)44)16-20-15-25(47(39,40)41)17-26(28(20)30(29)34)33-46(37,38)24-11-5-19(2)6-12-24;;/h3-17,33-34H,1-2H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b32-31+;;.

What are the key properties of disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate?

disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 775.77 g/mol, XLogP of -0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 136897509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).