[4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid

C31H35N5O19S6 — CID 158679851

IUPAC[4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid
SMILESCOS(=O)(=O)CNc1ccc2c(O)c(/N=N/c3ccc(S(=O)(=O)CCCOS(=O)(=O)O)cc3)c(CS(=O)(=O)O)cc2c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)OC)cc1
InChIInChI=1S/C31H35N5O19S6/c1-52-59(45,46)20-32-28-13-12-26-27(30(28)36-34-23-6-10-25(11-7-23)57(40,41)17-15-55-61(50,51)53-2)18-21(19-58(42,43)44)29(31(26)37)35-33-22-4-8-24(9-5-22)56(38,39)16-3-14-54-60(47,48)49/h4-13,18,32,37H,3,14-17,19-20H2,1-2H3,(H,42,43,44)(H,47,48,49)/b35-33+,36-34+
InChIKeyCUPGGDKCVGDTAU-LBYUQGKWSA-N
MW974.04 g/mol
LogP3.77
Rot. Bonds22

About [4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid

[4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid (PubChem CID 158679851) has the molecular formula C31H35N5O19S6 and a molecular weight of 974.04 g/mol. Its IUPAC name is [4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid
PubChem CID158679851
Molecular FormulaC31H35N5O19S6
Molecular Weight974.04 g/mol
Exact Mass973.03
IUPAC Name[4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid
SMILESCOS(=O)(=O)CNc1ccc2c(O)c(/N=N/c3ccc(S(=O)(=O)CCCOS(=O)(=O)O)cc3)c(CS(=O)(=O)O)cc2c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)OC)cc1
InChIInChI=1S/C31H35N5O19S6/c1-52-59(45,46)20-32-28-13-12-26-27(30(28)36-34-23-6-10-25(11-7-23)57(40,41)17-15-55-61(50,51)53-2)18-21(19-58(42,43)44)29(31(26)37)35-33-22-4-8-24(9-5-22)56(38,39)16-3-14-54-60(47,48)49/h4-13,18,32,37H,3,14-17,19-20H2,1-2H3,(H,42,43,44)(H,47,48,49)/b35-33+,36-34+
InChIKeyCUPGGDKCVGDTAU-LBYUQGKWSA-N
XLogP3.77
TPSA363.92 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.04
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-7-(sulfomethylamino)-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613886
4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613950
7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 144979868
4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613901
methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 160838474
tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104
7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 89366402
3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136985463
2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905
methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 22886189
4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136607968
8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid
CID 136985499

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid?
The IUPAC name of [4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid (CID 158679851) is [4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid.
What is the SMILES notation for [4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid?
The canonical SMILES for [4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid is COS(=O)(=O)CNc1ccc2c(O)c(/N=N/c3ccc(S(=O)(=O)CCCOS(=O)(=O)O)cc3)c(CS(=O)(=O)O)cc2c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)OC)cc1.
What is the InChIKey of [4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid?
The InChIKey is CUPGGDKCVGDTAU-LBYUQGKWSA-N. The full InChI is InChI=1S/C31H35N5O19S6/c1-52-59(45,46)20-32-28-13-12-26-27(30(28)36-34-23-6-10-25(11-7-23)57(40,41)17-15-55-61(50,51)53-2)18-21(19-58(42,43)44)29(31(26)37)35-33-22-4-8-24(9-5-22)56(38,39)16-3-14-54-60(47,48)49/h4-13,18,32,37H,3,14-17,19-20H2,1-2H3,(H,42,43,44)(H,47,48,49)/b35-33+,36-34+.
What are the key properties of [4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid?
[4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid has a molecular weight of 974.04 g/mol, XLogP of 3.77, 22 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-7-(methoxysulfonylmethylamino)-8-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]methanesulfonic acid is sourced from PubChem (CID 158679851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).