disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride

C38H45ClN6Na2O20S4 — CID 160700125

IUPACdisodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride
SMILESCOc1ccccc1NC(=O)C(/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1)=C(C)O.COc1ccccc1NC(=O)CC(C)=O.Cl.Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.O=N[O-].[Na+].[Na+]
InChIInChI=1S/C19H21N3O9S2.C11H13NO3.C8H11NO6S2.ClH.HNO2.2Na/c1-13(23)18(19(24)20-16-5-3-4-6-17(16)28-2)22-21-14-7-9-15(10-8-14)33(26,27)12-11-29-32-31-30-25;1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2;9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14;;2-1-3;;/h3-10,23,25H,11-12H2,1-2H3,(H,20,24);3-6H,7H2,1-2H3,(H,12,14);1-4H,5-6,9H2,(H,12,13,14);1H;(H,2,3);;/q;;;;;2*+1/p-2/b18-13?,22-21+;;;;;;
InChIKeyIPZPFMBRHOWBBF-YWCOYMRJSA-L
MW1115.50 g/mol
LogP-1.06
Rot. Bonds21

About disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride

disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride (PubChem CID 160700125) has the molecular formula C38H45ClN6Na2O20S4 and a molecular weight of 1115.50 g/mol. Its IUPAC name is disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride.

Molecular Properties

Compound Namedisodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride
PubChem CID160700125
Molecular FormulaC38H45ClN6Na2O20S4
Molecular Weight1115.50 g/mol
Exact Mass1114.11
IUPAC Namedisodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride
SMILESCOc1ccccc1NC(=O)C(/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1)=C(C)O.COc1ccccc1NC(=O)CC(C)=O.Cl.Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.O=N[O-].[Na+].[Na+]
InChIInChI=1S/C19H21N3O9S2.C11H13NO3.C8H11NO6S2.ClH.HNO2.2Na/c1-13(23)18(19(24)20-16-5-3-4-6-17(16)28-2)22-21-14-7-9-15(10-8-14)33(26,27)12-11-29-32-31-30-25;1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2;9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14;;2-1-3;;/h3-10,23,25H,11-12H2,1-2H3,(H,20,24);3-6H,7H2,1-2H3,(H,12,14);1-4H,5-6,9H2,(H,12,13,14);1H;(H,2,3);;/q;;;;;2*+1/p-2/b18-13?,22-21+;;;;;;
InChIKeyIPZPFMBRHOWBBF-YWCOYMRJSA-L
XLogP-1.06
TPSA399.82 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.50
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate
CID 158434159
(E)-3-hydroxy-2-phenyldiazenyl-N-(2-phenylmethoxyphenyl)but-2-enamide
CID 178130112
disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59794906
3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 147181871
disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59858344
2-[[5-(2-aminoethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 152776775
2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 135535489
2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid
CID 88802714
methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 160838474
disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836876
2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
CID 21028671
4-[[3-acetamido-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009121

Frequently Asked Questions

What is the IUPAC name of disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride?
The IUPAC name of disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride (CID 160700125) is disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride.
What is the SMILES notation for disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride?
The canonical SMILES for disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride is COc1ccccc1NC(=O)C(/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1)=C(C)O.COc1ccccc1NC(=O)CC(C)=O.Cl.Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.O=N[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride?
The InChIKey is IPZPFMBRHOWBBF-YWCOYMRJSA-L. The full InChI is InChI=1S/C19H21N3O9S2.C11H13NO3.C8H11NO6S2.ClH.HNO2.2Na/c1-13(23)18(19(24)20-16-5-3-4-6-17(16)28-2)22-21-14-7-9-15(10-8-14)33(26,27)12-11-29-32-31-30-25;1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2;9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14;;2-1-3;;/h3-10,23,25H,11-12H2,1-2H3,(H,20,24);3-6H,7H2,1-2H3,(H,12,14);1-4H,5-6,9H2,(H,12,13,14);1H;(H,2,3);;/q;;;;;2*+1/p-2/b18-13?,22-21+;;;;;;.
What are the key properties of disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride?
disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride has a molecular weight of 1115.50 g/mol, XLogP of -1.06, 21 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride is sourced from PubChem (CID 160700125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).