disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate

C32H21N5Na2O7S2 — CID 5360169

IUPACdisodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate
SMILESO=C1/C(=N\Nc2ccc(/N=N/c3ccc(Nc4ccccc4)c(S(=O)(=O)[O-])c3)c3ccccc23)C=C(S(=O)(=O)[O-])c2ccccc21.[Na+].[Na+]
InChIInChI=1S/C32H23N5O7S2.2Na/c38-32-25-13-7-6-12-24(25)30(45(39,40)41)19-29(32)37-36-27-17-16-26(22-10-4-5-11-23(22)27)35-34-21-14-15-28(31(18-21)46(42,43)44)33-20-8-2-1-3-9-20;;/h1-19,33,36H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b35-34+,37-29-;;
InChIKeyMAIOBJQMITWWOV-DCFSPYNWSA-L
MW697.66 g/mol
LogP0.46
Rot. Bonds8

About disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate

disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate (PubChem CID 5360169) has the molecular formula C32H21N5Na2O7S2 and a molecular weight of 697.66 g/mol. Its IUPAC name is disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate.

Molecular Properties

Compound Namedisodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate
PubChem CID5360169
Molecular FormulaC32H21N5Na2O7S2
Molecular Weight697.66 g/mol
Exact Mass697.07
IUPAC Namedisodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate
SMILESO=C1/C(=N\Nc2ccc(/N=N/c3ccc(Nc4ccccc4)c(S(=O)(=O)[O-])c3)c3ccccc23)C=C(S(=O)(=O)[O-])c2ccccc21.[Na+].[Na+]
InChIInChI=1S/C32H23N5O7S2.2Na/c38-32-25-13-7-6-12-24(25)30(45(39,40)41)19-29(32)37-36-27-17-16-26(22-10-4-5-11-23(22)27)35-34-21-14-15-28(31(18-21)46(42,43)44)33-20-8-2-1-3-9-20;;/h1-19,33,36H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b35-34+,37-29-;;
InChIKeyMAIOBJQMITWWOV-DCFSPYNWSA-L
XLogP0.46
TPSA192.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.66
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate?
The IUPAC name of disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate (CID 5360169) is disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate.
What is the SMILES notation for disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate?
The canonical SMILES for disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate is O=C1/C(=N\Nc2ccc(/N=N/c3ccc(Nc4ccccc4)c(S(=O)(=O)[O-])c3)c3ccccc23)C=C(S(=O)(=O)[O-])c2ccccc21.[Na+].[Na+].
What is the InChIKey of disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate?
The InChIKey is MAIOBJQMITWWOV-DCFSPYNWSA-L. The full InChI is InChI=1S/C32H23N5O7S2.2Na/c38-32-25-13-7-6-12-24(25)30(45(39,40)41)19-29(32)37-36-27-17-16-26(22-10-4-5-11-23(22)27)35-34-21-14-15-28(31(18-21)46(42,43)44)33-20-8-2-1-3-9-20;;/h1-19,33,36H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b35-34+,37-29-;;.
What are the key properties of disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate?
disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate has a molecular weight of 697.66 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate is sourced from PubChem (CID 5360169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).