hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate

C34H20N6Na6O20S6 — CID 138395883

About hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate

hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate (PubChem CID 138395883) has the molecular formula C34H20N6Na6O20S6 and a molecular weight of 1162.90 g/mol. Its IUPAC name is hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
• PubChem CID: 138395883
• Molecular Formula: C34H20N6Na6O20S6
• Molecular Weight: 1162.90 g/mol
• Exact Mass: 1161.84
• IUPAC Name: hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
• SMILES: Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(C=Cc4ccc(/N=N/c5ccc(O)c6c(N)c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)ccc(O)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H26N6O20S6.6Na/c35-33-27(65(55,56)57)13-25(63(49,50)51)29-19(7-9-21(41)31(29)33)39-37-17-5-3-15(23(11-17)61(43,44)45)1-2-16-4-6-18(12-24(16)62(46,47)48)38-40-20-8-10-22(42)32-30(20)26(64(52,53)54)14-28(34(32)36)66(58,59)60;;;;;;/h1-14,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;;/q;6*+1/p-6/b2-1?,39-37+,40-38+
• InChIKey: XSIBLLSBOUPPGE-BCTBZJRFSA-H
• XLogP: -14.98
• TPSA: 485.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.90
LogP ≤ 5	-14.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?

The IUPAC name of hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate (CID 138395883) is hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate.

What is the SMILES notation for hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?

The canonical SMILES for hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate is Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(C=Cc4ccc(/N=N/c5ccc(O)c6c(N)c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)ccc(O)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?

The InChIKey is XSIBLLSBOUPPGE-BCTBZJRFSA-H. The full InChI is InChI=1S/C34H26N6O20S6.6Na/c35-33-27(65(55,56)57)13-25(63(49,50)51)29-19(7-9-21(41)31(29)33)39-37-17-5-3-15(23(11-17)61(43,44)45)1-2-16-4-6-18(12-24(16)62(46,47)48)38-40-20-8-10-22(42)32-30(20)26(64(52,53)54)14-28(34(32)36)66(58,59)60;;;;;;/h1-14,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;;/q;6*+1/p-6/b2-1?,39-37+,40-38+;;;;;;.

What are the key properties of hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?

hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate has a molecular weight of 1162.90 g/mol, XLogP of -14.98, 12 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate is sourced from PubChem (CID 138395883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).