4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid

C42H29N9O21S6 — CID 136503002

About 4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid

4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136503002) has the molecular formula C42H29N9O21S6 and a molecular weight of 1188.14 g/mol. Its IUPAC name is 4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 136503002
• Molecular Formula: C42H29N9O21S6
• Molecular Weight: 1188.14 g/mol
• Exact Mass: 1186.98
• IUPAC Name: 4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: Nc1c(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c3c2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5S(=O)(=O)O)c(O)c4c3)c(O)c12
• InChI: InChI=1S/C42H29N9O21S6/c43-35-34-21(15-30(75(61,62)63)36(35)48-44-22-11-9-19-13-31(76(64,65)66)37(40(52)24(19)17-22)50-46-26-5-1-3-7-28(26)73(55,56)57)16-33(78(70,71)72)39(42(34)54)49-45-23-12-10-20-14-32(77(67,68)69)38(41(53)25(20)18-23)51-47-27-6-2-4-8-29(27)74(58,59)60/h1-18,52-54H,43H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b48-44+,49-45+,50-46+,51-47+
• InChIKey: OWJCYXHLGUOAGK-IVBIDMIRSA-N
• XLogP: 8.99
• TPSA: 511.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1188.14
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

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 4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid (CID 136503002) is 4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid is Nc1c(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c3c2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5S(=O)(=O)O)c(O)c4c3)c(O)c12.

What is the InChIKey of 4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is OWJCYXHLGUOAGK-IVBIDMIRSA-N. The full InChI is InChI=1S/C42H29N9O21S6/c43-35-34-21(15-30(75(61,62)63)36(35)48-44-22-11-9-19-13-31(76(64,65)66)37(40(52)24(19)17-22)50-46-26-5-1-3-7-28(26)73(55,56)57)16-33(78(70,71)72)39(42(34)54)49-45-23-12-10-20-14-32(77(67,68)69)38(41(53)25(20)18-23)51-47-27-6-2-4-8-29(27)74(58,59)60/h1-18,52-54H,43H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b48-44+,49-45+,50-46+,51-47+.

What are the key properties of 4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid?

4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 1188.14 g/mol, XLogP of 8.99, 14 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136503002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).