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

C43H32N12O27S7 — CID 89042029

IUPAC2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(/N=N/c2c(C)nn(-c3ccc(S(=O)(=O)O)cc3)c2O)cc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)O)c4cc(SOOO)c(/N=N/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)c(O)c4c3N)ccc2c1O
InChIInChI=1S/C43H32N12O27S7/c1-17-37(43(58)54(53-17)18-3-6-20(7-4-18)84(62,63)64)50-48-27-14-26(29(80-2)16-33(27)87(71,72)73)47-52-39-34(88(74,75)76)13-22-21(40(39)56)8-10-25(42(22)89(77,78)79)46-49-28-15-31(85(65,66)67)23-12-30(83-82-81-61)38(41(57)35(23)36(28)44)51-45-24-9-5-19(55(59)60)11-32(24)86(68,69)70/h3-16,56-58,61H,44H2,1-2H3,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)/b49-46+,50-48+,51-45+,52-47+
InChIKeyPVUUSUGRCQBFJI-DWYSHKKVSA-N
MW1373.25 g/mol
LogP8.67
Rot. Bonds20

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

2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid (PubChem CID 89042029) has the molecular formula C43H32N12O27S7 and a molecular weight of 1373.25 g/mol. Its IUPAC name is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
PubChem CID89042029
Molecular FormulaC43H32N12O27S7
Molecular Weight1373.25 g/mol
Exact Mass1371.95
IUPAC Name2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(/N=N/c2c(C)nn(-c3ccc(S(=O)(=O)O)cc3)c2O)cc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)O)c4cc(SOOO)c(/N=N/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)c(O)c4c3N)ccc2c1O
InChIInChI=1S/C43H32N12O27S7/c1-17-37(43(58)54(53-17)18-3-6-20(7-4-18)84(62,63)64)50-48-27-14-26(29(80-2)16-33(27)87(71,72)73)47-52-39-34(88(74,75)76)13-22-21(40(39)56)8-10-25(42(22)89(77,78)79)46-49-28-15-31(85(65,66)67)23-12-30(83-82-81-61)38(41(57)35(23)36(28)44)51-45-24-9-5-19(55(59)60)11-32(24)86(68,69)70/h3-16,56-58,61H,44H2,1-2H3,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)/b49-46+,50-48+,51-45+,52-47+
InChIKeyPVUUSUGRCQBFJI-DWYSHKKVSA-N
XLogP8.67
TPSA620.69 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001373.25
LogP ≤ 58.67
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

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

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Related Compounds

4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 59264178
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid
CID 135982492
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2,6-disulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 89079885
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 135982506
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 158952069
4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid
CID 59264164
2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid
CID 91038856
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136646246
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
CID 136597510
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-carboxy-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;sulfur trioxide
CID 158270988
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 135979748
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135982484

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid?
The IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid (CID 89042029) is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid.
What is the SMILES notation for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid?
The canonical SMILES for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid is COc1cc(S(=O)(=O)O)c(/N=N/c2c(C)nn(-c3ccc(S(=O)(=O)O)cc3)c2O)cc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)O)c4cc(SOOO)c(/N=N/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)c(O)c4c3N)ccc2c1O.
What is the InChIKey of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid?
The InChIKey is PVUUSUGRCQBFJI-DWYSHKKVSA-N. The full InChI is InChI=1S/C43H32N12O27S7/c1-17-37(43(58)54(53-17)18-3-6-20(7-4-18)84(62,63)64)50-48-27-14-26(29(80-2)16-33(27)87(71,72)73)47-52-39-34(88(74,75)76)13-22-21(40(39)56)8-10-25(42(22)89(77,78)79)46-49-28-15-31(85(65,66)67)23-12-30(83-82-81-61)38(41(57)35(23)36(28)44)51-45-24-9-5-19(55(59)60)11-32(24)86(68,69)70/h3-16,56-58,61H,44H2,1-2H3,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)/b49-46+,50-48+,51-45+,52-47+.
What are the key properties of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid?
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid has a molecular weight of 1373.25 g/mol, XLogP of 8.67, 20 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 89042029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).