2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid

C43H34N10O22S4 — CID 137104671

About 2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid

2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid (PubChem CID 137104671) has the molecular formula C43H34N10O22S4 and a molecular weight of 1171.06 g/mol. Its IUPAC name is 2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
• PubChem CID: 137104671
• Molecular Formula: C43H34N10O22S4
• Molecular Weight: 1171.06 g/mol
• Exact Mass: 1170.07
• IUPAC Name: 2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
• SMILES: CCCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2OC=O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)O)c4ccc(/N=N/c5ccc([N+](=O)[O-])cc5OOO)c(O)c4c3N)ccc2c1O
• InChI: InChI=1S/C43H34N10O22S4/c1-3-12-72-34-17-30(49-45-26-9-5-22(76(60,61)62)15-33(26)73-19-54)20(2)13-31(34)50-52-40-37(78(66,67)68)16-25-23(41(40)55)6-11-29(43(25)79(69,70)71)48-51-32-18-36(77(63,64)65)24-7-10-28(42(56)38(24)39(32)44)47-46-27-8-4-21(53(57)58)14-35(27)74-75-59/h4-11,13-19,55-56,59H,3,12,44H2,1-2H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/b47-46+,49-45+,51-48+,52-50+
• InChIKey: RKGYCKGODXTKFI-QQJLCJHXSA-N
• XLogP: 9.96
• TPSA: 500.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1171.06
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid?

The IUPAC name of 2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid (CID 137104671) is 2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid.

What is the SMILES notation for 2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid?

The canonical SMILES for 2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid is CCCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2OC=O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)O)c4ccc(/N=N/c5ccc([N+](=O)[O-])cc5OOO)c(O)c4c3N)ccc2c1O.

What is the InChIKey of 2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid?

The InChIKey is RKGYCKGODXTKFI-QQJLCJHXSA-N. The full InChI is InChI=1S/C43H34N10O22S4/c1-3-12-72-34-17-30(49-45-26-9-5-22(76(60,61)62)15-33(26)73-19-54)20(2)13-31(34)50-52-40-37(78(66,67)68)16-25-23(41(40)55)6-11-29(43(25)79(69,70)71)48-51-32-18-36(77(63,64)65)24-7-10-28(42(56)38(24)39(32)44)47-46-27-8-4-21(53(57)58)14-35(27)74-75-59/h4-11,13-19,55-56,59H,3,12,44H2,1-2H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/b47-46+,49-45+,51-48+,52-50+.

What are the key properties of 2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid?

2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid has a molecular weight of 1171.06 g/mol, XLogP of 9.96, 20 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-amino-8-hydroxy-7-[[4-nitro-2-(trioxidanyl)phenyl]diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(2-formyloxy-4-sulfophenyl)diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 137104671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).