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

C42H25N7Na4O13S4 — CID 5483425

IUPACtetrasodium;(3Z)-7-anilino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
SMILESO=C1/C(=N/Nc2ccc(/N=N/c3ccc(/N=N/c4cccc(S(=O)(=O)[O-])c4)c4cc(S(=O)(=O)[O-])ccc34)c3cc(S(=O)(=O)[O-])ccc23)C(S(=O)(=O)[O-])=Cc2cc(Nc3ccccc3)ccc21.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H29N7O13S4.4Na/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-37-16-18-39(35-23-30(65(57,58)59)11-14-33(35)37)47-46-36-15-17-38(34-22-29(64(54,55)56)10-13-32(34)36)45-44-27-7-4-8-28(21-27)63(51,52)53;;;;/h1-23,43,48H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b45-44+,47-46+,49-41+;;;;
InChIKeyXMLKCFLTJZXRRG-APYVRADFSA-J
MW1055.93 g/mol
LogP-4.15
Rot. Bonds12

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

tetrasodium;(3Z)-7-anilino-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 5483425) has the molecular formula C42H25N7Na4O13S4 and a molecular weight of 1055.93 g/mol. Its IUPAC name is tetrasodium;(3Z)-7-anilino-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;(3Z)-7-anilino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
PubChem CID5483425
Molecular FormulaC42H25N7Na4O13S4
Molecular Weight1055.93 g/mol
Exact Mass1055.00
IUPAC Nametetrasodium;(3Z)-7-anilino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
SMILESO=C1/C(=N/Nc2ccc(/N=N/c3ccc(/N=N/c4cccc(S(=O)(=O)[O-])c4)c4cc(S(=O)(=O)[O-])ccc34)c3cc(S(=O)(=O)[O-])ccc23)C(S(=O)(=O)[O-])=Cc2cc(Nc3ccccc3)ccc21.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H29N7O13S4.4Na/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-37-16-18-39(35-23-30(65(57,58)59)11-14-33(35)37)47-46-36-15-17-38(34-22-29(64(54,55)56)10-13-32(34)36)45-44-27-7-4-8-28(21-27)63(51,52)53;;;;/h1-23,43,48H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b45-44+,47-46+,49-41+;;;;
InChIKeyXMLKCFLTJZXRRG-APYVRADFSA-J
XLogP-4.15
TPSA331.73 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.93
LogP ≤ 5-4.15
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;(3Z)-7-anilino-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;(3Z)-7-anilino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate (CID 5483425) is tetrasodium;(3Z)-7-anilino-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;(3Z)-7-anilino-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;(3Z)-7-anilino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate is O=C1/C(=N/Nc2ccc(/N=N/c3ccc(/N=N/c4cccc(S(=O)(=O)[O-])c4)c4cc(S(=O)(=O)[O-])ccc34)c3cc(S(=O)(=O)[O-])ccc23)C(S(=O)(=O)[O-])=Cc2cc(Nc3ccccc3)ccc21.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;(3Z)-7-anilino-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 XMLKCFLTJZXRRG-APYVRADFSA-J. The full InChI is InChI=1S/C42H29N7O13S4.4Na/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-37-16-18-39(35-23-30(65(57,58)59)11-14-33(35)37)47-46-36-15-17-38(34-22-29(64(54,55)56)10-13-32(34)36)45-44-27-7-4-8-28(21-27)63(51,52)53;;;;/h1-23,43,48H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b45-44+,47-46+,49-41+;;;;.
What are the key properties of tetrasodium;(3Z)-7-anilino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
tetrasodium;(3Z)-7-anilino-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 1055.93 g/mol, XLogP of -4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;(3Z)-7-anilino-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 5483425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).