sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate

C38H30CrN6NaO12S2 — CID 170840375

IUPACsodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate
SMILESCO/C([O-])=N\c1cccc2ccc([O-])c(/N=N/c3cc(S(C)(=O)=O)ccc3[O-])c12.COC(=O)Nc1cccc2ccc(O)c(/N=N/c3cc(S(C)(=O)=O)ccc3[O-])c12.[Cr+3].[Na+]
InChIInChI=1S/2C19H17N3O6S.Cr.Na/c2*1-28-19(25)20-13-5-3-4-11-6-8-16(24)18(17(11)13)22-21-14-10-12(29(2,26)27)7-9-15(14)23;;/h2*3-10,23-24H,1-2H3,(H,20,25);;/q;;+3;+1/p-4/b2*22-21+;;
InChIKeyMEDUAOKOJVATML-BACUICQSSA-J
MW901.81 g/mol
LogP2.42
Rot. Bonds8

About sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate

sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate (PubChem CID 170840375) has the molecular formula C38H30CrN6NaO12S2 and a molecular weight of 901.81 g/mol. Its IUPAC name is sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate.

Molecular Properties

Compound Namesodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate
PubChem CID170840375
Molecular FormulaC38H30CrN6NaO12S2
Molecular Weight901.81 g/mol
Exact Mass901.07
IUPAC Namesodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate
SMILESCO/C([O-])=N\c1cccc2ccc([O-])c(/N=N/c3cc(S(C)(=O)=O)ccc3[O-])c12.COC(=O)Nc1cccc2ccc(O)c(/N=N/c3cc(S(C)(=O)=O)ccc3[O-])c12.[Cr+3].[Na+]
InChIInChI=1S/2C19H17N3O6S.Cr.Na/c2*1-28-19(25)20-13-5-3-4-11-6-8-16(24)18(17(11)13)22-21-14-10-12(29(2,26)27)7-9-15(14)23;;/h2*3-10,23-24H,1-2H3,(H,20,25);;/q;;+3;+1/p-4/b2*22-21+;;
InChIKeyMEDUAOKOJVATML-BACUICQSSA-J
XLogP2.42
TPSA290.11 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.81
LogP ≤ 52.42
H-Bond Donors ≤ 52
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+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate with MolForge

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Related Compounds

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
chromium;hydron;bis(methyl N-[7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl]carbamate)
CID 163360241
[7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate
CID 3022818
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;2-[[3-hydroxy-7-[[4-[[4-[[6-hydroxy-7-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-8-sulfonaphthalen-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]-1-sulfonaphthalen-2-yl]diazenyl]-4-methylsulfonylphenolate
CID 170840251
sodium;bis(N-[8-[(4-chloro-2-hydroxy-5-methoxyphenyl)diazenyl]-7-hydroxynaphthalen-1-yl]methanesulfonamide);chromium
CID 163360365
disodium;cobalt(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfamoylphenolate;4-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonimidate
CID 170841737
bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron
CID 154734702
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
sodium;chromium(3+);bis(1-[[5-(3-methoxypropylsulfamoyl)-2-oxidophenyl]diazenyl]naphthalen-2-olate)
CID 154734699
sodium;chromium;4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonamide;N-[7-hydroxy-8-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-1-yl]methanesulfonamide
CID 170840846

Frequently Asked Questions

What is the IUPAC name of sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate?
The IUPAC name of sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate (CID 170840375) is sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate.
What is the SMILES notation for sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate?
The canonical SMILES for sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate is CO/C([O-])=N\c1cccc2ccc([O-])c(/N=N/c3cc(S(C)(=O)=O)ccc3[O-])c12.COC(=O)Nc1cccc2ccc(O)c(/N=N/c3cc(S(C)(=O)=O)ccc3[O-])c12.[Cr+3].[Na+].
What is the InChIKey of sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate?
The InChIKey is MEDUAOKOJVATML-BACUICQSSA-J. The full InChI is InChI=1S/2C19H17N3O6S.Cr.Na/c2*1-28-19(25)20-13-5-3-4-11-6-8-16(24)18(17(11)13)22-21-14-10-12(29(2,26)27)7-9-15(14)23;;/h2*3-10,23-24H,1-2H3,(H,20,25);;/q;;+3;+1/p-4/b2*22-21+;;.
What are the key properties of sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate?
sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate has a molecular weight of 901.81 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate is sourced from PubChem (CID 170840375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).