disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate

C33H22N6Na2O9S2 — CID 5483145

IUPACdisodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate
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\Nc1ccccc1)C2=O.[Na+].[Na+]
InChIInChI=1S/C33H24N6O9S2.2Na/c40-31-25-13-11-23(15-19(25)17-27(49(43,44)45)29(31)38-36-21-7-3-1-4-8-21)34-33(42)35-24-12-14-26-20(16-24)18-28(50(46,47)48)30(32(26)41)39-37-22-9-5-2-6-10-22;;/h1-18,36-37H,(H2,34,35,42)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b38-29+,39-30+;;
InChIKeyVOAJWBUPRMOGSZ-ZHBSMOEOSA-L
MW756.69 g/mol
LogP-1.56
Rot. Bonds8

About disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate

disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate (PubChem CID 5483145) has the molecular formula C33H22N6Na2O9S2 and a molecular weight of 756.69 g/mol. Its IUPAC name is disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate
PubChem CID5483145
Molecular FormulaC33H22N6Na2O9S2
Molecular Weight756.69 g/mol
Exact Mass756.07
IUPAC Namedisodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate
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\Nc1ccccc1)C2=O.[Na+].[Na+]
InChIInChI=1S/C33H24N6O9S2.2Na/c40-31-25-13-11-23(15-19(25)17-27(49(43,44)45)29(31)38-36-21-7-3-1-4-8-21)34-33(42)35-24-12-14-26-20(16-24)18-28(50(46,47)48)30(32(26)41)39-37-22-9-5-2-6-10-22;;/h1-18,36-37H,(H2,34,35,42)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b38-29+,39-30+;;
InChIKeyVOAJWBUPRMOGSZ-ZHBSMOEOSA-L
XLogP-1.56
TPSA238.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.69
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate?
The IUPAC name of disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate (CID 5483145) is disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate.
What is the SMILES notation for disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate?
The canonical SMILES for disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate 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\Nc1ccccc1)C2=O.[Na+].[Na+].
What is the InChIKey of disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate?
The InChIKey is VOAJWBUPRMOGSZ-ZHBSMOEOSA-L. The full InChI is InChI=1S/C33H24N6O9S2.2Na/c40-31-25-13-11-23(15-19(25)17-27(49(43,44)45)29(31)38-36-21-7-3-1-4-8-21)34-33(42)35-24-12-14-26-20(16-24)18-28(50(46,47)48)30(32(26)41)39-37-22-9-5-2-6-10-22;;/h1-18,36-37H,(H2,34,35,42)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b38-29+,39-30+;;.
What are the key properties of disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate?
disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate has a molecular weight of 756.69 g/mol, XLogP of -1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate is sourced from PubChem (CID 5483145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).