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

C35H26CrN9Na2O12S+ — CID 91809018

IUPACdisodium;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
SMILESC=CC(=O)Nc1ccc2cc(S(=O)(=O)O)c(/N=N\c3cc([N+](=O)[O-])ccc3O)c(O)c2c1.Cc1nn(-c2ccccc2)c(=O)[c-]1/N=N\c1cc([N+](=O)[O-])ccc1O.[Cr].[Na+].[Na+]
InChIInChI=1S/C19H14N4O8S.C16H12N5O4.Cr.2Na/c1-2-17(25)20-11-4-3-10-7-16(32(29,30)31)18(19(26)13(10)8-11)22-21-14-9-12(23(27)28)5-6-15(14)24;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;;/h2-9,24,26H,1H2,(H,20,25)(H,29,30,31);2-9,22H,1H3;;;/q;-1;;2*+1/b22-21-;18-17-;;;
InChIKeyOSTOOILOWWIQFD-CTUZHSKPSA-N
MW894.69 g/mol
LogP1.24
Rot. Bonds10

About 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

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 (PubChem CID 91809018) has the molecular formula C35H26CrN9Na2O12S+ and a molecular weight of 894.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;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
PubChem CID91809018
Molecular FormulaC35H26CrN9Na2O12S+
Molecular Weight894.69 g/mol
Exact Mass894.06
IUPAC Namedisodium;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
SMILESC=CC(=O)Nc1ccc2cc(S(=O)(=O)O)c(/N=N\c3cc([N+](=O)[O-])ccc3O)c(O)c2c1.Cc1nn(-c2ccccc2)c(=O)[c-]1/N=N\c1cc([N+](=O)[O-])ccc1O.[Cr].[Na+].[Na+]
InChIInChI=1S/C19H14N4O8S.C16H12N5O4.Cr.2Na/c1-2-17(25)20-11-4-3-10-7-16(32(29,30)31)18(19(26)13(10)8-11)22-21-14-9-12(23(27)28)5-6-15(14)24;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;;/h2-9,24,26H,1H2,(H,20,25)(H,29,30,31);2-9,22H,1H3;;;/q;-1;;2*+1/b22-21-;18-17-;;;
InChIKeyOSTOOILOWWIQFD-CTUZHSKPSA-N
XLogP1.24
TPSA314.77 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.69
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

disodium;3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid;chromium;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 170840702
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
2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate
CID 119057938
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
sodium;chromium;bis(3-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxopyrazol-4-id-1-yl]benzenesulfonamide)
CID 91809143
sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate
CID 71301372
6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 161151159
sodium;3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid;chromium;hydron;1-[(2-hydroxyphenyl)diazenyl]naphthalen-2-ol
CID 163360215
3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid
CID 170840701
tetrasodium;8-(2-bromoprop-2-enoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;7-(2-bromoprop-2-enoylamino)-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid;chromium
CID 170839992
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1ccc2cc(S(=O)(=O)O)c(/N=N\c3cc([N+](=O)[O-])ccc3O)c(O)c2c1.Cc1nn(-c2ccccc2)c(=O)[c-]1/N=N\c1cc([N+](=O)[O-])ccc1O.[Cr].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is OSTOOILOWWIQFD-CTUZHSKPSA-N. The full InChI is InChI=1S/C19H14N4O8S.C16H12N5O4.Cr.2Na/c1-2-17(25)20-11-4-3-10-7-16(32(29,30)31)18(19(26)13(10)8-11)22-21-14-9-12(23(27)28)5-6-15(14)24;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;;/h2-9,24,26H,1H2,(H,20,25)(H,29,30,31);2-9,22H,1H3;;;/q;-1;;2*+1/b22-21-;18-17-;;;.
What are the key properties of 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?
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 has a molecular weight of 894.69 g/mol, XLogP of 1.24, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91809018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).