disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium

C38H29CrN12Na2O20S2+3 — CID 170843271

IUPACdisodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium
SMILESCc1cc(S(=O)(=O)O)ccc1NN=c1c(=O)ccc(=NNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1=O.Cc1cc(S(=O)(=O)O)ccc1N[NH+]=c1c(=O)ccc(=NNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1=O.[Cr].[Na+].[Na+]
InChIInChI=1S/2C19H14N6O10S.Cr.2Na/c2*1-9-6-11(36(33,34)35)2-3-12(9)20-23-17-16(26)5-4-13(19(17)28)21-22-14-7-10(24(29)30)8-15(18(14)27)25(31)32;;;/h2*2-8,20,22,27H,1H3,(H,33,34,35);;;/q;;;2*+1/p+1
InChIKeyDBMQKUIYTZIQOR-UHFFFAOYSA-O
MW1135.82 g/mol
LogP-7.48
Rot. Bonds14

About disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium

disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium (PubChem CID 170843271) has the molecular formula C38H29CrN12Na2O20S2+3 and a molecular weight of 1135.82 g/mol. Its IUPAC name is disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium.

Molecular Properties

Compound Namedisodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium
PubChem CID170843271
Molecular FormulaC38H29CrN12Na2O20S2+3
Molecular Weight1135.82 g/mol
Exact Mass1135.02
IUPAC Namedisodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium
SMILESCc1cc(S(=O)(=O)O)ccc1NN=c1c(=O)ccc(=NNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1=O.Cc1cc(S(=O)(=O)O)ccc1N[NH+]=c1c(=O)ccc(=NNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1=O.[Cr].[Na+].[Na+]
InChIInChI=1S/2C19H14N6O10S.Cr.2Na/c2*1-9-6-11(36(33,34)35)2-3-12(9)20-23-17-16(26)5-4-13(19(17)28)21-22-14-7-10(24(29)30)8-15(18(14)27)25(31)32;;;/h2*2-8,20,22,27H,1H3,(H,33,34,35);;;/q;;;2*+1/p+1
InChIKeyDBMQKUIYTZIQOR-UHFFFAOYSA-O
XLogP-7.48
TPSA489.21 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.82
LogP ≤ 5-7.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid
CID 58810932
copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate
CID 172938624
4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 54604875
4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 57356284
disodium;3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-6-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2-sulfonate
CID 57357055
sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
CID 6366306
4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 91617508
disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate
CID 170847378
4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 6366478
sodium 3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonate
CID 102269059
sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
CID 54598716
4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
CID 138395874

Frequently Asked Questions

What is the IUPAC name of disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium?
The IUPAC name of disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium (CID 170843271) is disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium.
What is the SMILES notation for disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium?
The canonical SMILES for disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium is Cc1cc(S(=O)(=O)O)ccc1NN=c1c(=O)ccc(=NNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1=O.Cc1cc(S(=O)(=O)O)ccc1N[NH+]=c1c(=O)ccc(=NNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1=O.[Cr].[Na+].[Na+].
What is the InChIKey of disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium?
The InChIKey is DBMQKUIYTZIQOR-UHFFFAOYSA-O. The full InChI is InChI=1S/2C19H14N6O10S.Cr.2Na/c2*1-9-6-11(36(33,34)35)2-3-12(9)20-23-17-16(26)5-4-13(19(17)28)21-22-14-7-10(24(29)30)8-15(18(14)27)25(31)32;;;/h2*2-8,20,22,27H,1H3,(H,33,34,35);;;/q;;;2*+1/p+1.
What are the key properties of disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium?
disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium has a molecular weight of 1135.82 g/mol, XLogP of -7.48, 14 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;chromium;4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-methylbenzenesulfonic acid;[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]-(2-methyl-4-sulfoanilino)azanium is sourced from PubChem (CID 170843271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).