2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid

C49H42N10O21S4 — CID 135995272

About 2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid

2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid (PubChem CID 135995272) has the molecular formula C49H42N10O21S4 and a molecular weight of 1235.19 g/mol. Its IUPAC name is 2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid
• PubChem CID: 135995272
• Molecular Formula: C49H42N10O21S4
• Molecular Weight: 1235.19 g/mol
• Exact Mass: 1234.14
• IUPAC Name: 2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1cc(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/c4c(C)nn(-c5ccc6c(O)c(/N=N/c7ccc(S(=O)(=O)O)cc7C(=O)O)c(S(=O)(=O)O)cc6c5)c4O)ccc3c2O)cc1OCCO
• InChI: InChI=1S/C49H42N10O21S4/c1-23-15-40(82(70,71)72)24(2)14-35(23)52-53-36-21-39(80-13-11-61)37(22-38(36)79-12-10-60)54-57-45-41(83(73,74)75)18-26-16-28(4-7-31(26)46(45)62)50-55-43-25(3)58-59(48(43)64)29-5-8-32-27(17-29)19-42(84(76,77)78)44(47(32)63)56-51-34-9-6-30(81(67,68)69)20-33(34)49(65)66/h4-9,14-22,60-64H,10-13H2,1-3H3,(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b53-52+,55-50+,56-51+,57-54+
• InChIKey: GYPMXHCSLHUMOH-MWCRMBQRSA-N
• XLogP: 9.31
• TPSA: 491.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1235.19
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	10
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid?

The IUPAC name of 2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid (CID 135995272) is 2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid.

What is the SMILES notation for 2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid?

The canonical SMILES for 2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid is Cc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1cc(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/c4c(C)nn(-c5ccc6c(O)c(/N=N/c7ccc(S(=O)(=O)O)cc7C(=O)O)c(S(=O)(=O)O)cc6c5)c4O)ccc3c2O)cc1OCCO.

What is the InChIKey of 2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid?

The InChIKey is GYPMXHCSLHUMOH-MWCRMBQRSA-N. The full InChI is InChI=1S/C49H42N10O21S4/c1-23-15-40(82(70,71)72)24(2)14-35(23)52-53-36-21-39(80-13-11-61)37(22-38(36)79-12-10-60)54-57-45-41(83(73,74)75)18-26-16-28(4-7-31(26)46(45)62)50-55-43-25(3)58-59(48(43)64)29-5-8-32-27(17-29)19-42(84(76,77)78)44(47(32)63)56-51-34-9-6-30(81(67,68)69)20-33(34)49(65)66/h4-9,14-22,60-64H,10-13H2,1-3H3,(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b53-52+,55-50+,56-51+,57-54+.

What are the key properties of 2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid?

2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid has a molecular weight of 1235.19 g/mol, XLogP of 9.31, 20 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid is sourced from PubChem (CID 135995272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).