[4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid

C38H33N9O22S5 — CID 147247141

IUPAC[4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid
SMILESCOS(=O)(=O)c1cc(/N=N/C2C(=O)N(c3ccc(CS(=O)(=O)O)cc3)N=C2C(=O)CO)ccc1/N=N/c1c(CS(=O)(=O)O)cc2cc(S(=O)(=O)OC)c(/N=N/c3ccc([N+](=O)[O-])cc3CS(=O)(=O)O)c(O)c2c1O
InChIInChI=1S/C38H33N9O22S5/c1-68-73(64,65)29-14-23(39-44-35-33(28(49)15-48)45-46(38(35)52)24-6-3-19(4-7-24)16-70(55,56)57)5-9-27(29)41-42-32-22(18-72(61,62)63)11-20-13-30(74(66,67)69-2)34(37(51)31(20)36(32)50)43-40-26-10-8-25(47(53)54)12-21(26)17-71(58,59)60/h3-14,35,48,50-51H,15-18H2,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)/b42-41+,43-40+,44-39+
InChIKeyCLYAJHQFRZRVDJ-ZLRGSRNYSA-N
MW1128.06 g/mol
LogP4.24
Rot. Bonds20

About [4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid

[4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid (PubChem CID 147247141) has the molecular formula C38H33N9O22S5 and a molecular weight of 1128.06 g/mol. Its IUPAC name is [4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid
PubChem CID147247141
Molecular FormulaC38H33N9O22S5
Molecular Weight1128.06 g/mol
Exact Mass1127.03
IUPAC Name[4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid
SMILESCOS(=O)(=O)c1cc(/N=N/C2C(=O)N(c3ccc(CS(=O)(=O)O)cc3)N=C2C(=O)CO)ccc1/N=N/c1c(CS(=O)(=O)O)cc2cc(S(=O)(=O)OC)c(/N=N/c3ccc([N+](=O)[O-])cc3CS(=O)(=O)O)c(O)c2c1O
InChIInChI=1S/C38H33N9O22S5/c1-68-73(64,65)29-14-23(39-44-35-33(28(49)15-48)45-46(38(35)52)24-6-3-19(4-7-24)16-70(55,56)57)5-9-27(29)41-42-32-22(18-72(61,62)63)11-20-13-30(74(66,67)69-2)34(37(51)31(20)36(32)50)43-40-26-10-8-25(47(53)54)12-21(26)17-71(58,59)60/h3-14,35,48,50-51H,15-18H2,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)/b42-41+,43-40+,44-39+
InChIKeyCLYAJHQFRZRVDJ-ZLRGSRNYSA-N
XLogP4.24
TPSA477.58 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.06
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', '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-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid
CID 147848492
[5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid
CID 157473365
[5-amino-6-[[6-[[3-chloro-4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonylphenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid
CID 147278327
4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 136606797
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
[3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid
CID 158719688
4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate
CID 136612688
4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 135982242
sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate
CID 136917485
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
Acid Yellow 23 Aluminium lake
CID 56843209
sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422237

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid?
The IUPAC name of [4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid (CID 147247141) is [4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid.
What is the SMILES notation for [4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid?
The canonical SMILES for [4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid is COS(=O)(=O)c1cc(/N=N/C2C(=O)N(c3ccc(CS(=O)(=O)O)cc3)N=C2C(=O)CO)ccc1/N=N/c1c(CS(=O)(=O)O)cc2cc(S(=O)(=O)OC)c(/N=N/c3ccc([N+](=O)[O-])cc3CS(=O)(=O)O)c(O)c2c1O.
What is the InChIKey of [4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid?
The InChIKey is CLYAJHQFRZRVDJ-ZLRGSRNYSA-N. The full InChI is InChI=1S/C38H33N9O22S5/c1-68-73(64,65)29-14-23(39-44-35-33(28(49)15-48)45-46(38(35)52)24-6-3-19(4-7-24)16-70(55,56)57)5-9-27(29)41-42-32-22(18-72(61,62)63)11-20-13-30(74(66,67)69-2)34(37(51)31(20)36(32)50)43-40-26-10-8-25(47(53)54)12-21(26)17-71(58,59)60/h3-14,35,48,50-51H,15-18H2,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)/b42-41+,43-40+,44-39+.
What are the key properties of [4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid?
[4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid has a molecular weight of 1128.06 g/mol, XLogP of 4.24, 20 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid is sourced from PubChem (CID 147247141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).