2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

C30H27N5O25S8 — CID 135985557

About 2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (PubChem CID 135985557) has the molecular formula C30H27N5O25S8 and a molecular weight of 1114.09 g/mol. Its IUPAC name is 2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
• PubChem CID: 135985557
• Molecular Formula: C30H27N5O25S8
• Molecular Weight: 1114.09 g/mol
• Exact Mass: 1112.88
• IUPAC Name: 2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2SOOO)cc2c(O)c(/N=N/c3ccc4cc(S(=O)(=O)CCOS(=O)(=O)O)ccc4c3S(=O)(=O)O)c(SOOO)cc2c1S(=O)(=O)O
• InChI: InChI=1S/C30H27N5O25S8/c31-26-23(34-32-21-6-3-17(12-24(21)61-59-57-37)64(41,42)10-8-56-68(52,53)54)13-19-20(30(26)66(46,47)48)14-25(62-60-58-38)27(28(19)36)35-33-22-5-1-15-11-16(2-4-18(15)29(22)65(43,44)45)63(39,40)9-7-55-67(49,50)51/h1-6,11-14,36-38H,7-10,31H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b34-32+,35-33+
• InChIKey: BXBLAHXHKHGDMM-XUXOKTBYSA-N
• XLogP: 4.65
• TPSA: 477.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.09
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?

The IUPAC name of 2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (CID 135985557) is 2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.

What is the SMILES notation for 2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?

The canonical SMILES for 2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2SOOO)cc2c(O)c(/N=N/c3ccc4cc(S(=O)(=O)CCOS(=O)(=O)O)ccc4c3S(=O)(=O)O)c(SOOO)cc2c1S(=O)(=O)O.

What is the InChIKey of 2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?

The InChIKey is BXBLAHXHKHGDMM-XUXOKTBYSA-N. The full InChI is InChI=1S/C30H27N5O25S8/c31-26-23(34-32-21-6-3-17(12-24(21)61-59-57-37)64(41,42)10-8-56-68(52,53)54)13-19-20(30(26)66(46,47)48)14-25(62-60-58-38)27(28(19)36)35-33-22-5-1-15-11-16(2-4-18(15)29(22)65(43,44)45)63(39,40)9-7-55-67(49,50)51/h1-6,11-14,36-38H,7-10,31H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b34-32+,35-33+.

What are the key properties of 2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?

2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid has a molecular weight of 1114.09 g/mol, XLogP of 4.65, 22 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 135985557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).