2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid

C61H46N12O33S9 — CID 58667363

About 2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid

2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid (PubChem CID 58667363) has the molecular formula C61H46N12O33S9 and a molecular weight of 1763.69 g/mol. Its IUPAC name is 2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid
• PubChem CID: 58667363
• Molecular Formula: C61H46N12O33S9
• Molecular Weight: 1763.69 g/mol
• Exact Mass: 1761.98
• IUPAC Name: 2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid
• SMILES: COc1ccc(/N=N/c2c(SOOO)cc3c(S(=O)(=O)O)c(/N=N/c4c(SOOO)cc5c(/N=N/c6ccc7c(O)c(/N=N/c8cc(C)c(/N=N/c9cc(S(=O)(=O)O)cc%10cc(S(=O)(=O)O)cc(O)c9%10)cc8OC)c(S(=O)(=O)O)cc7c6S(=O)(=O)O)c(Nc6ccc(N)c(S(=O)(=O)O)c6)ccc5c4O)ccc3c2O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C61H46N12O33S9/c1-25-14-43(46(102-3)24-42(25)67-69-44-19-29(109(80,81)82)15-26-16-30(110(83,84)85)20-45(74)52(26)44)68-73-56-51(113(92,93)94)23-36-33(59(56)77)8-13-41(61(36)115(98,99)100)65-70-53-34-21-47(107-105-103-78)54(57(75)31(34)6-11-39(53)63-27-4-9-37(62)49(17-27)111(86,87)88)72-66-40-12-7-32-35(60(40)114(95,96)97)22-48(108-106-104-79)55(58(32)76)71-64-38-10-5-28(101-2)18-50(38)112(89,90)91/h4-24,63,74-79H,62H2,1-3H3,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/b69-67+,70-65+,71-64+,72-66+,73-68+
• InChIKey: BFBBVRZNQHJNNV-NNWIBFQJSA-N
• XLogP: 14.43
• TPSA: 719.00 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 40
• Rotatable Bonds: 27
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1763.69
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	40

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The IUPAC name of 2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid (CID 58667363) is 2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid.

What is the SMILES notation for 2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The canonical SMILES for 2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid is COc1ccc(/N=N/c2c(SOOO)cc3c(S(=O)(=O)O)c(/N=N/c4c(SOOO)cc5c(/N=N/c6ccc7c(O)c(/N=N/c8cc(C)c(/N=N/c9cc(S(=O)(=O)O)cc%10cc(S(=O)(=O)O)cc(O)c9%10)cc8OC)c(S(=O)(=O)O)cc7c6S(=O)(=O)O)c(Nc6ccc(N)c(S(=O)(=O)O)c6)ccc5c4O)ccc3c2O)c(S(=O)(=O)O)c1.

What is the InChIKey of 2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The InChIKey is BFBBVRZNQHJNNV-NNWIBFQJSA-N. The full InChI is InChI=1S/C61H46N12O33S9/c1-25-14-43(46(102-3)24-42(25)67-69-44-19-29(109(80,81)82)15-26-16-30(110(83,84)85)20-45(74)52(26)44)68-73-56-51(113(92,93)94)23-36-33(59(56)77)8-13-41(61(36)115(98,99)100)65-70-53-34-21-47(107-105-103-78)54(57(75)31(34)6-11-39(53)63-27-4-9-37(62)49(17-27)111(86,87)88)72-66-40-12-7-32-35(60(40)114(95,96)97)22-48(108-106-104-79)55(58(32)76)71-64-38-10-5-28(101-2)18-50(38)112(89,90)91/h4-24,63,74-79H,62H2,1-3H3,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/b69-67+,70-65+,71-64+,72-66+,73-68+.

What are the key properties of 2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid?

2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid has a molecular weight of 1763.69 g/mol, XLogP of 14.43, 27 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-amino-3-sulfoanilino)-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 58667363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).