disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

C31H21N5Na2O8S — CID 170843299

IUPACdisodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESC/C([O-])=N\c1ccc2c(c1)C(=O)/C(=N\Nc1ccc(-c3ccc(N/N=C4\C=CC(=O)C(C(=O)[O-])=C4)cc3)cc1)C(S(=O)(=O)O)=C2.[Na+].[Na+]
InChIInChI=1S/C31H23N5O8S.2Na/c1-17(37)32-23-11-6-20-14-28(45(42,43)44)29(30(39)25(20)15-23)36-34-22-9-4-19(5-10-22)18-2-7-21(8-3-18)33-35-24-12-13-27(38)26(16-24)31(40)41;;/h2-16,33-34H,1H3,(H,32,37)(H,40,41)(H,42,43,44);;/q;2*+1/p-2/b35-24+,36-29-;;
InChIKeyCUZMTMINTKMICB-YVWMZULBSA-L
MW669.58 g/mol
LogP-3.75
Rot. Bonds8

About disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 170843299) has the molecular formula C31H21N5Na2O8S and a molecular weight of 669.58 g/mol. Its IUPAC name is disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namedisodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
PubChem CID170843299
Molecular FormulaC31H21N5Na2O8S
Molecular Weight669.58 g/mol
Exact Mass669.09
IUPAC Namedisodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESC/C([O-])=N\c1ccc2c(c1)C(=O)/C(=N\Nc1ccc(-c3ccc(N/N=C4\C=CC(=O)C(C(=O)[O-])=C4)cc3)cc1)C(S(=O)(=O)O)=C2.[Na+].[Na+]
InChIInChI=1S/C31H23N5O8S.2Na/c1-17(37)32-23-11-6-20-14-28(45(42,43)44)29(30(39)25(20)15-23)36-34-22-9-4-19(5-10-22)18-2-7-21(8-3-18)33-35-24-12-13-27(38)26(16-24)31(40)41;;/h2-16,33-34H,1H3,(H,32,37)(H,40,41)(H,42,43,44);;/q;2*+1/p-2/b35-24+,36-29-;;
InChIKeyCUZMTMINTKMICB-YVWMZULBSA-L
XLogP-3.75
TPSA212.84 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.58
LogP ≤ 5-3.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 170843299) is disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is C/C([O-])=N\c1ccc2c(c1)C(=O)/C(=N\Nc1ccc(-c3ccc(N/N=C4\C=CC(=O)C(C(=O)[O-])=C4)cc3)cc1)C(S(=O)(=O)O)=C2.[Na+].[Na+].
What is the InChIKey of disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is CUZMTMINTKMICB-YVWMZULBSA-L. The full InChI is InChI=1S/C31H23N5O8S.2Na/c1-17(37)32-23-11-6-20-14-28(45(42,43)44)29(30(39)25(20)15-23)36-34-22-9-4-19(5-10-22)18-2-7-21(8-3-18)33-35-24-12-13-27(38)26(16-24)31(40)41;;/h2-16,33-34H,1H3,(H,32,37)(H,40,41)(H,42,43,44);;/q;2*+1/p-2/b35-24+,36-29-;;.
What are the key properties of disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 669.58 g/mol, XLogP of -3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3E)-3-[[4-[4-[(2E)-2-[7-(1-oxidoethylideneamino)-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 170843299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).