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

C31H21N5Na2O8S — CID 53428414

IUPACdisodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCC(=O)Nc1ccc2c(c1)C(=O)C(=NNc1ccc(-c3ccc(NN=C4C=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
InChIKeyCUZMTMINTKMICB-UHFFFAOYSA-L
MW669.58 g/mol
LogP-3.55
Rot. Bonds8

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

disodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 53428414) has the molecular formula C31H21N5Na2O8S and a molecular weight of 669.58 g/mol. Its IUPAC name is disodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namedisodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
PubChem CID53428414
Molecular FormulaC31H21N5Na2O8S
Molecular Weight669.58 g/mol
Exact Mass669.09
IUPAC Namedisodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCC(=O)Nc1ccc2c(c1)C(=O)C(=NNc1ccc(-c3ccc(NN=C4C=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
InChIKeyCUZMTMINTKMICB-UHFFFAOYSA-L
XLogP-3.55
TPSA209.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.58
LogP ≤ 5-3.55
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;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of disodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 53428414) is disodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for disodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for disodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is CC(=O)Nc1ccc2c(c1)C(=O)C(=NNc1ccc(-c3ccc(NN=C4C=CC(=O)C(C(=O)[O-])=C4)cc3)cc1)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].
What is the InChIKey of disodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is CUZMTMINTKMICB-UHFFFAOYSA-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.
What are the key properties of disodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
disodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 669.58 g/mol, XLogP of -3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[4-[4-[2-(7-acetamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 53428414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).