2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid

C42H28N12O22S5 — CID 136646248

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

2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid (PubChem CID 136646248) has the molecular formula C42H28N12O22S5 and a molecular weight of 1213.08 g/mol. Its IUPAC name is 2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
• PubChem CID: 136646248
• Molecular Formula: C42H28N12O22S5
• Molecular Weight: 1213.08 g/mol
• Exact Mass: 1212.00
• IUPAC Name: 2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
• SMILES: Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5c(OC=O)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/c3ccccc3[N+](=O)[O-])c(O)c12
• InChI: InChI=1S/C42H28N12O22S5/c43-35-29(17-31(78(64,65)66)23-11-13-27(39(57)34(23)35)47-45-25-3-1-2-4-30(25)54(59)60)49-48-28-14-10-22-24(40(28)81(73,74)75)16-33(80(70,71)72)36(38(22)56)50-44-19-5-12-26(32(15-19)79(67,68)69)46-51-37-41(76-18-55)52-53(42(37)58)20-6-8-21(9-7-20)77(61,62)63/h1-18,56-58H,43H2,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/b47-45+,49-48+,50-44+,51-46+
• InChIKey: MGCCSAPEJNODNX-ZGPRJEIOSA-N
• XLogP: 8.22
• TPSA: 544.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.08
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

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-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid?

The IUPAC name of 2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid (CID 136646248) is 2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid.

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

The canonical SMILES for 2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid is Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5c(OC=O)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/c3ccccc3[N+](=O)[O-])c(O)c12.

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

The InChIKey is MGCCSAPEJNODNX-ZGPRJEIOSA-N. The full InChI is InChI=1S/C42H28N12O22S5/c43-35-29(17-31(78(64,65)66)23-11-13-27(39(57)34(23)35)47-45-25-3-1-2-4-30(25)54(59)60)49-48-28-14-10-22-24(40(28)81(73,74)75)16-33(80(70,71)72)36(38(22)56)50-44-19-5-12-26(32(15-19)79(67,68)69)46-51-37-41(76-18-55)52-53(42(37)58)20-6-8-21(9-7-20)77(61,62)63/h1-18,56-58H,43H2,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/b47-45+,49-48+,50-44+,51-46+.

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

2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid has a molecular weight of 1213.08 g/mol, XLogP of 8.22, 17 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 136646248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).