2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid

C33H21N9O23S5 — CID 136597510

About 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid

2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid (PubChem CID 136597510) has the molecular formula C33H21N9O23S5 and a molecular weight of 1071.91 g/mol. Its IUPAC name is 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
• PubChem CID: 136597510
• Molecular Formula: C33H21N9O23S5
• Molecular Weight: 1071.91 g/mol
• Exact Mass: 1070.94
• IUPAC Name: 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
• SMILES: Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc([N+](=O)[O-])cc4C(=O)O)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12
• InChI: InChI=1S/C33H21N9O23S5/c34-27-21(11-22(66(51,52)53)17-10-25(69(60,61)62)29(31(44)26(17)27)40-36-19-5-2-13(42(49)50)8-23(19)67(54,55)56)38-37-20-6-3-14-15(32(20)70(63,64)65)9-24(68(57,58)59)28(30(14)43)39-35-18-4-1-12(41(47)48)7-16(18)33(45)46/h1-11,43-44H,34H2,(H,45,46)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b38-37+,39-35+,40-36+
• InChIKey: OIIHOLCNNABZHG-YXUNVCQISA-N
• XLogP: 5.98
• TPSA: 536.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1071.91
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	9
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid (CID 136597510) is 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid.

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

The canonical SMILES for 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid is Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc([N+](=O)[O-])cc4C(=O)O)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c12.

What is the InChIKey of 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid?

The InChIKey is OIIHOLCNNABZHG-YXUNVCQISA-N. The full InChI is InChI=1S/C33H21N9O23S5/c34-27-21(11-22(66(51,52)53)17-10-25(69(60,61)62)29(31(44)26(17)27)40-36-19-5-2-13(42(49)50)8-23(19)67(54,55)56)38-37-20-6-3-14-15(32(20)70(63,64)65)9-24(68(57,58)59)28(30(14)43)39-35-18-4-1-12(41(47)48)7-16(18)33(45)46/h1-11,43-44H,34H2,(H,45,46)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b38-37+,39-35+,40-36+.

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

2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid has a molecular weight of 1071.91 g/mol, XLogP of 5.98, 14 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid is sourced from PubChem (CID 136597510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).