tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate

C36H21N7Na4O13S4 — CID 56842295

IUPACtetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
SMILESNc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1ccc(/N=N/c3ccc(/N=N/c4cccc(S(=O)(=O)[O-])c4)c4cc(S(=O)(=O)[O-])ccc34)c3cc(S(=O)(=O)[O-])ccc13)C2=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C36H25N7O13S4.4Na/c37-20-4-7-25-19(14-20)15-34(60(54,55)56)35(36(25)44)43-42-31-11-13-33(29-18-24(59(51,52)53)6-9-27(29)31)41-40-30-10-12-32(28-17-23(58(48,49)50)5-8-26(28)30)39-38-21-2-1-3-22(16-21)57(45,46)47;;;;/h1-18,42H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b39-38+,41-40+,43-35-;;;;
InChIKeyDHNHQVFSFCVXDB-QKFIFJRISA-J
MW979.83 g/mol
LogP-6.32
Rot. Bonds10

About tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate

tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate (PubChem CID 56842295) has the molecular formula C36H21N7Na4O13S4 and a molecular weight of 979.83 g/mol. Its IUPAC name is tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate.

Molecular Properties

Compound Nametetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
PubChem CID56842295
Molecular FormulaC36H21N7Na4O13S4
Molecular Weight979.83 g/mol
Exact Mass978.97
IUPAC Nametetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
SMILESNc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1ccc(/N=N/c3ccc(/N=N/c4cccc(S(=O)(=O)[O-])c4)c4cc(S(=O)(=O)[O-])ccc34)c3cc(S(=O)(=O)[O-])ccc13)C2=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C36H25N7O13S4.4Na/c37-20-4-7-25-19(14-20)15-34(60(54,55)56)35(36(25)44)43-42-31-11-13-33(29-18-24(59(51,52)53)6-9-27(29)31)41-40-30-10-12-32(28-17-23(58(48,49)50)5-8-26(28)30)39-38-21-2-1-3-22(16-21)57(45,46)47;;;;/h1-18,42H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b39-38+,41-40+,43-35-;;;;
InChIKeyDHNHQVFSFCVXDB-QKFIFJRISA-J
XLogP-6.32
TPSA345.72 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.83
LogP ≤ 5-6.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'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': 'diazo_group', 'substructure': 'N/A'}

Analyze tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
The IUPAC name of tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate (CID 56842295) is tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate.
What is the SMILES notation for tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
The canonical SMILES for tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate is Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1ccc(/N=N/c3ccc(/N=N/c4cccc(S(=O)(=O)[O-])c4)c4cc(S(=O)(=O)[O-])ccc34)c3cc(S(=O)(=O)[O-])ccc13)C2=O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
The InChIKey is DHNHQVFSFCVXDB-QKFIFJRISA-J. The full InChI is InChI=1S/C36H25N7O13S4.4Na/c37-20-4-7-25-19(14-20)15-34(60(54,55)56)35(36(25)44)43-42-31-11-13-33(29-18-24(59(51,52)53)6-9-27(29)31)41-40-30-10-12-32(28-17-23(58(48,49)50)5-8-26(28)30)39-38-21-2-1-3-22(16-21)57(45,46)47;;;;/h1-18,42H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b39-38+,41-40+,43-35-;;;;.
What are the key properties of tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate has a molecular weight of 979.83 g/mol, XLogP of -6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate is sourced from PubChem (CID 56842295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).