2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid

C47H32N12O23S6 — CID 136646246

About 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid

2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid (PubChem CID 136646246) has the molecular formula C47H32N12O23S6 and a molecular weight of 1325.24 g/mol. Its IUPAC name is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
• PubChem CID: 136646246
• Molecular Formula: C47H32N12O23S6
• Molecular Weight: 1325.24 g/mol
• Exact Mass: 1324.00
• IUPAC Name: 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
• SMILES: Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5c(-c6ccccc6)nn(-c6ccc(S(=O)(=O)O)cc6)c5O)c(S(=O)(=O)O)c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12
• InChI: InChI=1S/C47H32N12O23S6/c48-40-34(21-35(84(68,69)70)28-13-16-32(45(61)39(28)40)52-50-31-15-9-25(59(63)64)19-37(31)86(74,75)76)54-53-33-17-12-27-29(46(33)88(80,81)82)20-38(87(77,78)79)42(44(27)60)55-49-23-6-14-30(36(18-23)85(71,72)73)51-56-43-41(22-4-2-1-3-5-22)57-58(47(43)62)24-7-10-26(11-8-24)83(65,66)67/h1-21,60-62H,48H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)/b52-50+,54-53+,55-49+,56-51+
• InChIKey: NADDYJYVESZWOP-HATHOQTLSA-N
• XLogP: 9.59
• TPSA: 572.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1325.24
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	10
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid (CID 136646246) is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid.

What is the SMILES notation for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The canonical SMILES for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid is Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5c(-c6ccccc6)nn(-c6ccc(S(=O)(=O)O)cc6)c5O)c(S(=O)(=O)O)c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12.

What is the InChIKey of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The InChIKey is NADDYJYVESZWOP-HATHOQTLSA-N. The full InChI is InChI=1S/C47H32N12O23S6/c48-40-34(21-35(84(68,69)70)28-13-16-32(45(61)39(28)40)52-50-31-15-9-25(59(63)64)19-37(31)86(74,75)76)54-53-33-17-12-27-29(46(33)88(80,81)82)20-38(87(77,78)79)42(44(27)60)55-49-23-6-14-30(36(18-23)85(71,72)73)51-56-43-41(22-4-2-1-3-5-22)57-58(47(43)62)24-7-10-26(11-8-24)83(65,66)67/h1-21,60-62H,48H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)/b52-50+,54-53+,55-49+,56-51+.

What are the key properties of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid?

2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid has a molecular weight of 1325.24 g/mol, XLogP of 9.59, 17 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 136646246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).