3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C39H26N8O13S4 — CID 135962589

About 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962589) has the molecular formula C39H26N8O13S4 and a molecular weight of 942.95 g/mol. Its IUPAC name is 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135962589
• Molecular Formula: C39H26N8O13S4
• Molecular Weight: 942.95 g/mol
• Exact Mass: 942.05
• IUPAC Name: 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccc6c(SOOO)cccc6c5)c5ncccc45)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
• InChI: InChI=1S/C39H26N8O13S4/c40-29-19-27-21(17-36(29)64(54,55)56)16-35(62-60-58-50)38(39(27)48)47-45-32-11-10-30(25-9-7-23(18-28(25)32)63(51,52)53)43-44-31-12-13-33(37-26(31)4-2-14-41-37)46-42-22-6-8-24-20(15-22)3-1-5-34(24)61-59-57-49/h1-19,48-50H,40H2,(H,51,52,53)(H,54,55,56)/b44-43+,46-42+,47-45+
• InChIKey: NKMBURSZHTYLDS-URPCGFEOSA-N
• XLogP: 11.58
• TPSA: 319.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	942.95
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962589) is 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccc6c(SOOO)cccc6c5)c5ncccc45)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.

What is the InChIKey of 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is NKMBURSZHTYLDS-URPCGFEOSA-N. The full InChI is InChI=1S/C39H26N8O13S4/c40-29-19-27-21(17-36(29)64(54,55)56)16-35(62-60-58-50)38(39(27)48)47-45-32-11-10-30(25-9-7-23(18-28(25)32)63(51,52)53)43-44-31-12-13-33(37-26(31)4-2-14-41-37)46-42-22-6-8-24-20(15-22)3-1-5-34(24)61-59-57-49/h1-19,48-50H,40H2,(H,51,52,53)(H,54,55,56)/b44-43+,46-42+,47-45+.

What are the key properties of 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 942.95 g/mol, XLogP of 11.58, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).