1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid

C38H33N9O23S4 — CID 135995264

About 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid

1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid (PubChem CID 135995264) has the molecular formula C38H33N9O23S4 and a molecular weight of 1111.99 g/mol. Its IUPAC name is 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid
• PubChem CID: 135995264
• Molecular Formula: C38H33N9O23S4
• Molecular Weight: 1111.99 g/mol
• Exact Mass: 1111.06
• IUPAC Name: 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid
• SMILES: COc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c(C(=O)O)nn(-c2ccc3c(O)c(/N=N/c4cc(OCCO)c(/N=N/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)cc4OCCO)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)c1O
• InChI: InChI=1S/C38H33N9O23S4/c1-17-11-22(26(68-2)16-29(17)71(56,57)58)41-44-33-34(38(52)53)45-46(37(33)51)25-6-4-19-20(36(25)74(65,66)67)13-31(73(62,63)64)32(35(19)50)43-42-24-15-27(69-9-7-48)23(14-28(24)70-10-8-49)40-39-21-5-3-18(47(54)55)12-30(21)72(59,60)61/h3-6,11-16,48-51H,7-10H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b40-39+,43-42+,44-41+
• InChIKey: JZDPVRDMVYAAEM-LLLXJNIGSA-N
• XLogP: 5.34
• TPSA: 498.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1111.99
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid (CID 135995264) is 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid is COc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c(C(=O)O)nn(-c2ccc3c(O)c(/N=N/c4cc(OCCO)c(/N=N/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)cc4OCCO)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)c1O.

What is the InChIKey of 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid?

The InChIKey is JZDPVRDMVYAAEM-LLLXJNIGSA-N. The full InChI is InChI=1S/C38H33N9O23S4/c1-17-11-22(26(68-2)16-29(17)71(56,57)58)41-44-33-34(38(52)53)45-46(37(33)51)25-6-4-19-20(36(25)74(65,66)67)13-31(73(62,63)64)32(35(19)50)43-42-24-15-27(69-9-7-48)23(14-28(24)70-10-8-49)40-39-21-5-3-18(47(54)55)12-30(21)72(59,60)61/h3-6,11-16,48-51H,7-10H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b40-39+,43-42+,44-41+.

What are the key properties of 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid?

1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid has a molecular weight of 1111.99 g/mol, XLogP of 5.34, 20 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135995264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).