sodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid

C34H27N5NaO10S2+ — CID 54602497

IUPACsodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
SMILESCOc1cc(-c2ccc(N/N=C3\C(=O)c4ccc(N)cc4C=C3S(=O)(=O)O)c(OC)c2)ccc1N/N=C1/C=C(S(=O)(=O)O)c2ccccc2C1=O.[Na+]
InChIInChI=1S/C34H27N5O10S2.Na/c1-48-28-14-18(7-11-25(28)36-38-27-17-30(50(42,43)44)23-5-3-4-6-24(23)33(27)40)19-8-12-26(29(15-19)49-2)37-39-32-31(51(45,46)47)16-20-13-21(35)9-10-22(20)34(32)41;/h3-17,36-37H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);/q;+1/b38-27-,39-32-;
InChIKeyZGFICRWMJGAAOJ-NMIWFOIFSA-N
MW752.74 g/mol
LogP1.74
Rot. Bonds9

About sodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid

sodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid (PubChem CID 54602497) has the molecular formula C34H27N5NaO10S2+ and a molecular weight of 752.74 g/mol. Its IUPAC name is sodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid.

Molecular Properties

Compound Namesodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
PubChem CID54602497
Molecular FormulaC34H27N5NaO10S2+
Molecular Weight752.74 g/mol
Exact Mass752.11
IUPAC Namesodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
SMILESCOc1cc(-c2ccc(N/N=C3\C(=O)c4ccc(N)cc4C=C3S(=O)(=O)O)c(OC)c2)ccc1N/N=C1/C=C(S(=O)(=O)O)c2ccccc2C1=O.[Na+]
InChIInChI=1S/C34H27N5O10S2.Na/c1-48-28-14-18(7-11-25(28)36-38-27-17-30(50(42,43)44)23-5-3-4-6-24(23)33(27)40)19-8-12-26(29(15-19)49-2)37-39-32-31(51(45,46)47)16-20-13-21(35)9-10-22(20)34(32)41;/h3-17,36-37H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);/q;+1/b38-27-,39-32-;
InChIKeyZGFICRWMJGAAOJ-NMIWFOIFSA-N
XLogP1.74
TPSA236.14 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.74
LogP ≤ 51.74
H-Bond Donors ≤ 55
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': '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 (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?
The IUPAC name of sodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid (CID 54602497) is sodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid.
What is the SMILES notation for sodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?
The canonical SMILES for sodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid is COc1cc(-c2ccc(N/N=C3\C(=O)c4ccc(N)cc4C=C3S(=O)(=O)O)c(OC)c2)ccc1N/N=C1/C=C(S(=O)(=O)O)c2ccccc2C1=O.[Na+].
What is the InChIKey of sodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?
The InChIKey is ZGFICRWMJGAAOJ-NMIWFOIFSA-N. The full InChI is InChI=1S/C34H27N5O10S2.Na/c1-48-28-14-18(7-11-25(28)36-38-27-17-30(50(42,43)44)23-5-3-4-6-24(23)33(27)40)19-8-12-26(29(15-19)49-2)37-39-32-31(51(45,46)47)16-20-13-21(35)9-10-22(20)34(32)41;/h3-17,36-37H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);/q;+1/b38-27-,39-32-;.
What are the key properties of sodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?
sodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid has a molecular weight of 752.74 g/mol, XLogP of 1.74, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3E)-7-amino-3-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid is sourced from PubChem (CID 54602497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).