disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron

C31H23N5Na2O12S2 — CID 164511920

About disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron

disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron (PubChem CID 164511920) has the molecular formula C31H23N5Na2O12S2 and a molecular weight of 767.66 g/mol. Its IUPAC name is disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron.

Molecular Properties

• Compound Name: disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron
• PubChem CID: 164511920
• Molecular Formula: C31H23N5Na2O12S2
• Molecular Weight: 767.66 g/mol
• Exact Mass: 767.06
• IUPAC Name: disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron
• SMILES: COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc(O)c(C(=O)[O-])c1.[H+].[Na+].[Na+]
• InChI: InChI=1S/C31H25N5O12S2.2Na/c1-47-25-10-15(3-6-22(25)34-33-18-5-8-24(37)20(13-18)31(39)40)16-4-7-23(26(11-16)48-2)35-36-29-27(50(44,45)46)12-17-9-19(49(41,42)43)14-21(32)28(17)30(29)38;;/h3-14,37-38H,32H2,1-2H3,(H,39,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b34-33+,36-35+
• InChIKey: MTHZRBOSKSDRHC-VCLNPSOFSA-L
• XLogP: -1.36
• TPSA: 288.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.66
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron?

The IUPAC name of disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron (CID 164511920) is disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron.

What is the SMILES notation for disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron?

The canonical SMILES for disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron is COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc(O)c(C(=O)[O-])c1.[H+].[Na+].[Na+].

What is the InChIKey of disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron?

The InChIKey is MTHZRBOSKSDRHC-VCLNPSOFSA-L. The full InChI is InChI=1S/C31H25N5O12S2.2Na/c1-47-25-10-15(3-6-22(25)34-33-18-5-8-24(37)20(13-18)31(39)40)16-4-7-23(26(11-16)48-2)35-36-29-27(50(44,45)46)12-17-9-19(49(41,42)43)14-21(32)28(17)30(29)38;;/h3-14,37-38H,32H2,1-2H3,(H,39,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b34-33+,36-35+;;.

What are the key properties of disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron?

disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron has a molecular weight of 767.66 g/mol, XLogP of -1.36, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron is sourced from PubChem (CID 164511920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).