trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate

C34H21N6Na3O11S2 — CID 20844315

IUPACtrisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1ccccc1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1ccc(C(=O)[O-])cc1)C2=O.[Na+].[Na+].[Na+]
InChIInChI=1S/C34H24N6O11S2.3Na/c41-31-25-12-10-23(14-19(25)16-27(52(46,47)48)29(31)39-37-21-4-2-1-3-5-21)35-34(45)36-24-11-13-26-20(15-24)17-28(53(49,50)51)30(32(26)42)40-38-22-8-6-18(7-9-22)33(43)44;;;/h1-17,37-38H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-29-,40-30-;;;
InChIKeyAIMLVHWHLUKGRL-KOGOXIRUSA-K
MW822.68 g/mol
LogP-6.19
Rot. Bonds9

About trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate

trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate (PubChem CID 20844315) has the molecular formula C34H21N6Na3O11S2 and a molecular weight of 822.68 g/mol. Its IUPAC name is trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Nametrisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
PubChem CID20844315
Molecular FormulaC34H21N6Na3O11S2
Molecular Weight822.68 g/mol
Exact Mass822.04
IUPAC Nametrisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1ccccc1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1ccc(C(=O)[O-])cc1)C2=O.[Na+].[Na+].[Na+]
InChIInChI=1S/C34H24N6O11S2.3Na/c41-31-25-12-10-23(14-19(25)16-27(52(46,47)48)29(31)39-37-21-4-2-1-3-5-21)35-34(45)36-24-11-13-26-20(15-24)17-28(53(49,50)51)30(32(26)42)40-38-22-8-6-18(7-9-22)33(43)44;;;/h1-17,37-38H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-29-,40-30-;;;
InChIKeyAIMLVHWHLUKGRL-KOGOXIRUSA-K
XLogP-6.19
TPSA278.58 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.68
LogP ≤ 5-6.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
The IUPAC name of trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate (CID 20844315) is trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate.
What is the SMILES notation for trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
The canonical SMILES for trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate is O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1ccccc1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1ccc(C(=O)[O-])cc1)C2=O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
The InChIKey is AIMLVHWHLUKGRL-KOGOXIRUSA-K. The full InChI is InChI=1S/C34H24N6O11S2.3Na/c41-31-25-12-10-23(14-19(25)16-27(52(46,47)48)29(31)39-37-21-4-2-1-3-5-21)35-34(45)36-24-11-13-26-20(15-24)17-28(53(49,50)51)30(32(26)42)40-38-22-8-6-18(7-9-22)33(43)44;;;/h1-17,37-38H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-29-,40-30-;;;.
What are the key properties of trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate has a molecular weight of 822.68 g/mol, XLogP of -6.19, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate is sourced from PubChem (CID 20844315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).