sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid

C33H24N6NaO9S2+ — CID 54605154

IUPACsodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
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+]
InChIInChI=1S/C33H24N6O9S2.Na/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;+1/b38-29-,39-30+;
InChIKeyRTZVLWWYJLVVLL-ATQMXKFDSA-N
MW735.71 g/mol
LogP2.12
Rot. Bonds8

About sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid

sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid (PubChem CID 54605154) has the molecular formula C33H24N6NaO9S2+ and a molecular weight of 735.71 g/mol. Its IUPAC name is sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Namesodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
PubChem CID54605154
Molecular FormulaC33H24N6NaO9S2+
Molecular Weight735.71 g/mol
Exact Mass735.09
IUPAC Namesodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
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+]
InChIInChI=1S/C33H24N6O9S2.Na/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;+1/b38-29-,39-30+;
InChIKeyRTZVLWWYJLVVLL-ATQMXKFDSA-N
XLogP2.12
TPSA232.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.71
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid?
The IUPAC name of sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid (CID 54605154) is sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid.
What is the SMILES notation for sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid?
The canonical SMILES for sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid 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+].
What is the InChIKey of sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid?
The InChIKey is RTZVLWWYJLVVLL-ATQMXKFDSA-N. The full InChI is InChI=1S/C33H24N6O9S2.Na/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;+1/b38-29-,39-30+;.
What are the key properties of sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid?
sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid has a molecular weight of 735.71 g/mol, XLogP of 2.12, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid is sourced from PubChem (CID 54605154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).