bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline)

C92H94CrN17O16S2 — CID 170853814

IUPACbis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline)
SMILESCC([O-])=C(/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1[O-])C(=O)Nc1ccccc1.CC([O-])=C(/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1[O-])C(=O)Nc1ccccc1.CCC1(C)C(C=NN(C)c2ccccc2)=[N+](C)c2ccccc21.CCC1(C)C(C=NN(C)c2ccccc2)=[N+](C)c2ccccc21.CCC1(C)C(C=NN(C)c2ccccc2)=[N+](C)c2ccccc21.[Cr+3]
InChIInChI=1S/3C20H24N3.2C16H14N4O8S.Cr/c3*1-5-20(2)17-13-9-10-14-18(17)22(3)19(20)15-21-23(4)16-11-7-6-8-12-16;2*1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28;/h3*6-15H,5H2,1-4H3;2*2-8,21-22H,1H3,(H,17,23)(H,26,27,28);/q3*+1;;;+3/p-6/b;;;2*14-9?,19-18+;
InChIKeyCJIUFDGUTXFYBI-HELSUMQOSA-H
MW1810.00 g/mol
LogP14.39
Rot. Bonds24

About bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline)

bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline) (PubChem CID 170853814) has the molecular formula C92H94CrN17O16S2 and a molecular weight of 1810.00 g/mol. Its IUPAC name is bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline).

Molecular Properties

Compound Namebis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline)
PubChem CID170853814
Molecular FormulaC92H94CrN17O16S2
Molecular Weight1810.00 g/mol
Exact Mass1808.59
IUPAC Namebis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline)
SMILESCC([O-])=C(/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1[O-])C(=O)Nc1ccccc1.CC([O-])=C(/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1[O-])C(=O)Nc1ccccc1.CCC1(C)C(C=NN(C)c2ccccc2)=[N+](C)c2ccccc21.CCC1(C)C(C=NN(C)c2ccccc2)=[N+](C)c2ccccc21.CCC1(C)C(C=NN(C)c2ccccc2)=[N+](C)c2ccccc21.[Cr+3]
InChIInChI=1S/3C20H24N3.2C16H14N4O8S.Cr/c3*1-5-20(2)17-13-9-10-14-18(17)22(3)19(20)15-21-23(4)16-11-7-6-8-12-16;2*1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28;/h3*6-15H,5H2,1-4H3;2*2-8,21-22H,1H3,(H,17,23)(H,26,27,28);/q3*+1;;;+3/p-6/b;;;2*14-9?,19-18+;
InChIKeyCJIUFDGUTXFYBI-HELSUMQOSA-H
XLogP14.39
TPSA456.39 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.00
LogP ≤ 514.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron
CID 135990919
2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide
CID 58518783
sodium;2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;chromium(3+)
CID 135850922
(Z)-3-hydroxy-2-[(2-hydroxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 135941732
sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol
CID 139174046
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine
CID 42631548
chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate
CID 165360802
trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate
CID 165360897
4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate
CID 152777341
dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
CID 57358818
2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate
CID 170845298

Frequently Asked Questions

What is the IUPAC name of bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline)?
The IUPAC name of bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline) (CID 170853814) is bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline).
What is the SMILES notation for bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline)?
The canonical SMILES for bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline) is CC([O-])=C(/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1[O-])C(=O)Nc1ccccc1.CC([O-])=C(/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1[O-])C(=O)Nc1ccccc1.CCC1(C)C(C=NN(C)c2ccccc2)=[N+](C)c2ccccc21.CCC1(C)C(C=NN(C)c2ccccc2)=[N+](C)c2ccccc21.CCC1(C)C(C=NN(C)c2ccccc2)=[N+](C)c2ccccc21.[Cr+3].
What is the InChIKey of bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline)?
The InChIKey is CJIUFDGUTXFYBI-HELSUMQOSA-H. The full InChI is InChI=1S/3C20H24N3.2C16H14N4O8S.Cr/c3*1-5-20(2)17-13-9-10-14-18(17)22(3)19(20)15-21-23(4)16-11-7-6-8-12-16;2*1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28;/h3*6-15H,5H2,1-4H3;2*2-8,21-22H,1H3,(H,17,23)(H,26,27,28);/q3*+1;;;+3/p-6/b;;;2*14-9?,19-18+;.
What are the key properties of bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline)?
bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline) has a molecular weight of 1810.00 g/mol, XLogP of 14.39, 24 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate);chromium(3+);tris(N-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylideneamino]-N-methylaniline) is sourced from PubChem (CID 170853814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).