tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

C34H22N6Na4O14S2+2 — CID 136672214

IUPACtetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESO=C([O-])C1=CC(=NNc2ccc(/N=[N+](\O)c3ccc(/C=C/c4ccc(N(O)N=C5C=CC(=O)C(C(=O)[O-])=C5)cc4S(=O)(=O)O)c(S(=O)(=O)[O-])c3)cc2)C=CC1=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H24N6O14S2.4Na/c41-29-13-9-23(15-27(29)33(43)44)36-35-21-5-7-22(8-6-21)37-39(47)25-11-3-19(31(17-25)55(49,50)51)1-2-20-4-12-26(18-32(20)56(52,53)54)40(48)38-24-10-14-30(42)28(16-24)34(45)46;;;;/h1-18,47-48H,(H4,43,44,45,46,49,50,51,52,53,54);;;;/q;4*+1/p-2/b2-1+,36-23?,38-24?;;;;
InChIKeyUQMNEXOFVFCOLW-LGRVLNKTSA-L
MW894.67 g/mol
LogP-11.21
Rot. Bonds12

About tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 136672214) has the molecular formula C34H22N6Na4O14S2+2 and a molecular weight of 894.67 g/mol. Its IUPAC name is tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nametetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
PubChem CID136672214
Molecular FormulaC34H22N6Na4O14S2+2
Molecular Weight894.67 g/mol
Exact Mass894.02
IUPAC Nametetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESO=C([O-])C1=CC(=NNc2ccc(/N=[N+](\O)c3ccc(/C=C/c4ccc(N(O)N=C5C=CC(=O)C(C(=O)[O-])=C5)cc4S(=O)(=O)O)c(S(=O)(=O)[O-])c3)cc2)C=CC1=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H24N6O14S2.4Na/c41-29-13-9-23(15-27(29)33(43)44)36-35-21-5-7-22(8-6-21)37-39(47)25-11-3-19(31(17-25)55(49,50)51)1-2-20-4-12-26(18-32(20)56(52,53)54)40(48)38-24-10-14-30(42)28(16-24)34(45)46;;;;/h1-18,47-48H,(H4,43,44,45,46,49,50,51,52,53,54);;;;/q;4*+1/p-2/b2-1+,36-23?,38-24?;;;;
InChIKeyUQMNEXOFVFCOLW-LGRVLNKTSA-L
XLogP-11.21
TPSA321.79 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.67
LogP ≤ 5-11.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 136672214) is tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is O=C([O-])C1=CC(=NNc2ccc(/N=[N+](\O)c3ccc(/C=C/c4ccc(N(O)N=C5C=CC(=O)C(C(=O)[O-])=C5)cc4S(=O)(=O)O)c(S(=O)(=O)[O-])c3)cc2)C=CC1=O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is UQMNEXOFVFCOLW-LGRVLNKTSA-L. The full InChI is InChI=1S/C34H24N6O14S2.4Na/c41-29-13-9-23(15-27(29)33(43)44)36-35-21-5-7-22(8-6-21)37-39(47)25-11-3-19(31(17-25)55(49,50)51)1-2-20-4-12-26(18-32(20)56(52,53)54)40(48)38-24-10-14-30(42)28(16-24)34(45)46;;;;/h1-18,47-48H,(H4,43,44,45,46,49,50,51,52,53,54);;;;/q;4*+1/p-2/b2-1+,36-23?,38-24?;;;;.
What are the key properties of tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 894.67 g/mol, XLogP of -11.21, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[[4-[[[4-[(E)-2-[4-[[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-hydroxyamino]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]-hydroxyazaniumylidene]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 136672214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).