sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate

C40H36CrN8NaO12S2 — CID 170841702

IUPACsodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate
SMILESCCNS(=O)(=O)c1ccc([O-])c(/N=N/c2c(O)ccc3cccc(NC(=O)OC)c23)c1.CCNS(=O)(=O)c1ccc([O-])c(/N=N/c2c([O-])ccc3cccc(/N=C(/[O-])OC)c23)c1.[Cr+3].[Na+]
InChIInChI=1S/2C20H20N4O6S.Cr.Na/c2*1-3-21-31(28,29)13-8-10-16(25)15(11-13)23-24-19-17(26)9-7-12-5-4-6-14(18(12)19)22-20(27)30-2;;/h2*4-11,21,25-26H,3H2,1-2H3,(H,22,27);;/q;;+3;+1/p-4/b2*24-23+;;
InChIKeyJIVQGUATVKOYCG-LGUIANCVSA-J
MW959.89 g/mol
LogP2.21
Rot. Bonds12

About sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate

sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate (PubChem CID 170841702) has the molecular formula C40H36CrN8NaO12S2 and a molecular weight of 959.89 g/mol. Its IUPAC name is sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate.

Molecular Properties

Compound Namesodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate
PubChem CID170841702
Molecular FormulaC40H36CrN8NaO12S2
Molecular Weight959.89 g/mol
Exact Mass959.12
IUPAC Namesodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate
SMILESCCNS(=O)(=O)c1ccc([O-])c(/N=N/c2c(O)ccc3cccc(NC(=O)OC)c23)c1.CCNS(=O)(=O)c1ccc([O-])c(/N=N/c2c([O-])ccc3cccc(/N=C(/[O-])OC)c23)c1.[Cr+3].[Na+]
InChIInChI=1S/2C20H20N4O6S.Cr.Na/c2*1-3-21-31(28,29)13-8-10-16(25)15(11-13)23-24-19-17(26)9-7-12-5-4-6-14(18(12)19)22-20(27)30-2;;/h2*4-11,21,25-26H,3H2,1-2H3,(H,22,27);;/q;;+3;+1/p-4/b2*24-23+;;
InChIKeyJIVQGUATVKOYCG-LGUIANCVSA-J
XLogP2.21
TPSA314.17 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.89
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate with MolForge

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Related Compounds

chromium;hydron;bis(methyl N-[7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl]carbamate)
CID 163360241
sodium;chromium(3+);bis(1-[[5-(3-methoxypropylsulfamoyl)-2-oxidophenyl]diazenyl]naphthalen-2-olate)
CID 154734699
2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate
CID 3022856
2-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-(methylsulfamoyl)phenolate;2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt(3+)
CID 170845169
disodium;cobalt(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfamoylphenolate;4-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonimidate
CID 170841737
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;N-[7-hydroxy-8-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-1-yl]acetamide
CID 156599340
bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron
CID 154734702
sodium;cobalt;bis(1-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]naphthalen-2-ol)
CID 170839898
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
methyl N-(5-ethylsulfonyl-2-hydroxyphenyl)carbamate
CID 71211128
cobalt(3+);hydron;bis(1-[(2-oxido-5-sulfamoylphenyl)diazenyl]naphthalen-2-olate)
CID 156595506
(8-acetamido-2-hydroxynaphthalen-1-yl)-[2-hydroxy-5-(methylazaniumyl)sulfonylphenyl]iminoazanium;2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt
CID 170845171

Frequently Asked Questions

What is the IUPAC name of sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate?
The IUPAC name of sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate (CID 170841702) is sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate.
What is the SMILES notation for sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate?
The canonical SMILES for sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate is CCNS(=O)(=O)c1ccc([O-])c(/N=N/c2c(O)ccc3cccc(NC(=O)OC)c23)c1.CCNS(=O)(=O)c1ccc([O-])c(/N=N/c2c([O-])ccc3cccc(/N=C(/[O-])OC)c23)c1.[Cr+3].[Na+].
What is the InChIKey of sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate?
The InChIKey is JIVQGUATVKOYCG-LGUIANCVSA-J. The full InChI is InChI=1S/2C20H20N4O6S.Cr.Na/c2*1-3-21-31(28,29)13-8-10-16(25)15(11-13)23-24-19-17(26)9-7-12-5-4-6-14(18(12)19)22-20(27)30-2;;/h2*4-11,21,25-26H,3H2,1-2H3,(H,22,27);;/q;;+3;+1/p-4/b2*24-23+;;.
What are the key properties of sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate?
sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate has a molecular weight of 959.89 g/mol, XLogP of 2.21, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;chromium(3+);4-(ethylsulfamoyl)-2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenolate;N-[8-[[5-(ethylsulfamoyl)-2-oxidophenyl]diazenyl]-7-oxidonaphthalen-1-yl]-1-methoxymethanimidate is sourced from PubChem (CID 170841702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).