tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate

C34H22N4Na4O18S4 — CID 20174

About tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate

tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate (PubChem CID 20174) has the molecular formula C34H22N4Na4O18S4 and a molecular weight of 994.79 g/mol. Its IUPAC name is tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• PubChem CID: 20174
• Molecular Formula: C34H22N4Na4O18S4
• Molecular Weight: 994.79 g/mol
• Exact Mass: 993.94
• IUPAC Name: tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• SMILES: COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(O)c4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H26N4O18S4.4Na/c1-55-25-9-15(3-5-21(25)35-37-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-23(39)29(17)33(31)41)16-4-6-22(26(10-16)56-2)36-38-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-24(40)30(18)34(32)42;;;;/h3-14,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b37-35+,38-36+
• InChIKey: JRSUTLDDNLWTTA-OTGYWJPESA-J
• XLogP: -7.04
• TPSA: 377.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.79
LogP ≤ 5	-7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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 tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate?

The IUPAC name of tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate (CID 20174) is tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate.

What is the SMILES notation for tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate?

The canonical SMILES for tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate is COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(O)c4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate?

The InChIKey is JRSUTLDDNLWTTA-OTGYWJPESA-J. The full InChI is InChI=1S/C34H26N4O18S4.4Na/c1-55-25-9-15(3-5-21(25)35-37-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-23(39)29(17)33(31)41)16-4-6-22(26(10-16)56-2)36-38-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-24(40)30(18)34(32)42;;;;/h3-14,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b37-35+,38-36+;;;;.

What are the key properties of tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate?

tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate has a molecular weight of 994.79 g/mol, XLogP of -7.04, 11 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 20174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).