2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate

C18H22CrN6O9S — CID 119057938

IUPAC2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate
SMILESCc1nn(-c2ccccc2)c(=O)[c-]1/N=N\c1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O.NCCO.O.[Cr].[H+]
InChIInChI=1S/C16H12N5O7S.C2H7NO.Cr.H2O/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;3-1-2-4;;/h2-8,22H,1H3,(H,26,27,28);4H,1-3H2;;1H2/q-1;;;/p+1/b18-17-;;;
InChIKeyXTICWUXZJPAISM-IJRZPAASSA-O
MW550.47 g/mol
LogP0.76
Rot. Bonds6

About 2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate

2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate (PubChem CID 119057938) has the molecular formula C18H22CrN6O9S and a molecular weight of 550.47 g/mol. Its IUPAC name is 2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate.

Molecular Properties

Compound Name2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate
PubChem CID119057938
Molecular FormulaC18H22CrN6O9S
Molecular Weight550.47 g/mol
Exact Mass550.06
IUPAC Name2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate
SMILESCc1nn(-c2ccccc2)c(=O)[c-]1/N=N\c1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O.NCCO.O.[Cr].[H+]
InChIInChI=1S/C16H12N5O7S.C2H7NO.Cr.H2O/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;3-1-2-4;;/h2-8,22H,1H3,(H,26,27,28);4H,1-3H2;;1H2/q-1;;;/p+1/b18-17-;;;
InChIKeyXTICWUXZJPAISM-IJRZPAASSA-O
XLogP0.76
TPSA255.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate
CID 71301372
bis(5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid);chromium;hydron
CID 91668094
sodium;chromium;bis(3-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxopyrazol-4-id-1-yl]benzenesulfonamide)
CID 91809143
disodium;chromium;4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid;4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-phenylpyrazol-4-id-3-one
CID 91809018
chromium;hydron;4-[4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methyl-5-oxopyrazol-4-id-1-yl]benzenesulfonic acid;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 91668136
chromium;hydron;N-[7-hydroxy-8-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]naphthalen-2-yl]acetamide;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]benzenesulfonamide
CID 121232464
carbanide;chromium(4+);2-methyl-3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-nitrophenolate;hydroxide
CID 164940712
pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate
CID 170840577
3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid
CID 137018924
disodium;chromium;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitro-6-sulfophenolate
CID 155886760
2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid
CID 169355762
chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170854049

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate?
The IUPAC name of 2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate (CID 119057938) is 2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate.
What is the SMILES notation for 2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate?
The canonical SMILES for 2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate is Cc1nn(-c2ccccc2)c(=O)[c-]1/N=N\c1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O.NCCO.O.[Cr].[H+].
What is the InChIKey of 2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate?
The InChIKey is XTICWUXZJPAISM-IJRZPAASSA-O. The full InChI is InChI=1S/C16H12N5O7S.C2H7NO.Cr.H2O/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;3-1-2-4;;/h2-8,22H,1H3,(H,26,27,28);4H,1-3H2;;1H2/q-1;;;/p+1/b18-17-;;;.
What are the key properties of 2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate?
2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate has a molecular weight of 550.47 g/mol, XLogP of 0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate is sourced from PubChem (CID 119057938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).