sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid

C34H28N6NaO10S2+ — CID 54599602

IUPACsodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid
SMILESCOc1cc(-c2ccc(N/N=C3\C=Cc4c(S(=O)(=O)O)ccc(N)c4C3=O)c(OC)c2)ccc1N/N=C1/C=Cc2c(S(=O)(=O)O)ccc(N)c2C1=O.[Na+]
InChIInChI=1S/C34H28N6O10S2.Na/c1-49-27-15-17(3-9-23(27)37-39-25-11-5-19-29(51(43,44)45)13-7-21(35)31(19)33(25)41)18-4-10-24(28(16-18)50-2)38-40-26-12-6-20-30(52(46,47)48)14-8-22(36)32(20)34(26)42;/h3-16,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48);/q;+1/b39-25-,40-26+;
InChIKeyKCHOYSOZNWNFCL-GZSHYFCMSA-N
MW767.75 g/mol
LogP1.39
Rot. Bonds9

About sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid

sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid (PubChem CID 54599602) has the molecular formula C34H28N6NaO10S2+ and a molecular weight of 767.75 g/mol. Its IUPAC name is sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid.

Molecular Properties

Compound Namesodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid
PubChem CID54599602
Molecular FormulaC34H28N6NaO10S2+
Molecular Weight767.75 g/mol
Exact Mass767.12
IUPAC Namesodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid
SMILESCOc1cc(-c2ccc(N/N=C3\C=Cc4c(S(=O)(=O)O)ccc(N)c4C3=O)c(OC)c2)ccc1N/N=C1/C=Cc2c(S(=O)(=O)O)ccc(N)c2C1=O.[Na+]
InChIInChI=1S/C34H28N6O10S2.Na/c1-49-27-15-17(3-9-23(27)37-39-25-11-5-19-29(51(43,44)45)13-7-21(35)31(19)33(25)41)18-4-10-24(28(16-18)50-2)38-40-26-12-6-20-30(52(46,47)48)14-8-22(36)32(20)34(26)42;/h3-16,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48);/q;+1/b39-25-,40-26+;
InChIKeyKCHOYSOZNWNFCL-GZSHYFCMSA-N
XLogP1.39
TPSA262.16 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.75
LogP ≤ 51.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid?
The IUPAC name of sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid (CID 54599602) is sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid.
What is the SMILES notation for sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid?
The canonical SMILES for sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid is COc1cc(-c2ccc(N/N=C3\C=Cc4c(S(=O)(=O)O)ccc(N)c4C3=O)c(OC)c2)ccc1N/N=C1/C=Cc2c(S(=O)(=O)O)ccc(N)c2C1=O.[Na+].
What is the InChIKey of sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid?
The InChIKey is KCHOYSOZNWNFCL-GZSHYFCMSA-N. The full InChI is InChI=1S/C34H28N6O10S2.Na/c1-49-27-15-17(3-9-23(27)37-39-25-11-5-19-29(51(43,44)45)13-7-21(35)31(19)33(25)41)18-4-10-24(28(16-18)50-2)38-40-26-12-6-20-30(52(46,47)48)14-8-22(36)32(20)34(26)42;/h3-16,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48);/q;+1/b39-25-,40-26+;.
What are the key properties of sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid?
sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid has a molecular weight of 767.75 g/mol, XLogP of 1.39, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid is sourced from PubChem (CID 54599602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).