trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate

C36H23N8Na3O11S3 — CID 22833387

IUPACtrisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate
SMILESNc1ccc2c(c1)C(=O)/C(=N\Nc1ccc3c(c1)C(=O)/C(=N/Nc1ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)[O-])cc45)cc1)C(S(=O)(=O)[O-])=C3)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+]
InChIInChI=1S/C36H26N8O11S3.3Na/c37-20-3-1-18-13-31(57(50,51)52)33(35(45)26(18)15-20)44-41-23-4-2-19-14-32(58(53,54)55)34(36(46)27(19)16-23)43-40-22-7-5-21(6-8-22)39-42-30-12-11-29(38)25-10-9-24(17-28(25)30)56(47,48)49;;;/h1-17,40-41H,37-38H2,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3/b42-39+,43-34+,44-33-;;;
InChIKeyBJVBDNUYJYDYTG-CRTCHWTKSA-K
MW908.80 g/mol
LogP-4.56
Rot. Bonds9

About trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate

trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate (PubChem CID 22833387) has the molecular formula C36H23N8Na3O11S3 and a molecular weight of 908.80 g/mol. Its IUPAC name is trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate.

Molecular Properties

Compound Nametrisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate
PubChem CID22833387
Molecular FormulaC36H23N8Na3O11S3
Molecular Weight908.80 g/mol
Exact Mass908.03
IUPAC Nametrisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate
SMILESNc1ccc2c(c1)C(=O)/C(=N\Nc1ccc3c(c1)C(=O)/C(=N/Nc1ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)[O-])cc45)cc1)C(S(=O)(=O)[O-])=C3)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+]
InChIInChI=1S/C36H26N8O11S3.3Na/c37-20-3-1-18-13-31(57(50,51)52)33(35(45)26(18)15-20)44-41-23-4-2-19-14-32(58(53,54)55)34(36(46)27(19)16-23)43-40-22-7-5-21(6-8-22)39-42-30-12-11-29(38)25-10-9-24(17-28(25)30)56(47,48)49;;;/h1-17,40-41H,37-38H2,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3/b42-39+,43-34+,44-33-;;;
InChIKeyBJVBDNUYJYDYTG-CRTCHWTKSA-K
XLogP-4.56
TPSA331.28 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.80
LogP ≤ 5-4.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
The IUPAC name of trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate (CID 22833387) is trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate.
What is the SMILES notation for trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
The canonical SMILES for trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate is Nc1ccc2c(c1)C(=O)/C(=N\Nc1ccc3c(c1)C(=O)/C(=N/Nc1ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)[O-])cc45)cc1)C(S(=O)(=O)[O-])=C3)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
The InChIKey is BJVBDNUYJYDYTG-CRTCHWTKSA-K. The full InChI is InChI=1S/C36H26N8O11S3.3Na/c37-20-3-1-18-13-31(57(50,51)52)33(35(45)26(18)15-20)44-41-23-4-2-19-14-32(58(53,54)55)34(36(46)27(19)16-23)43-40-22-7-5-21(6-8-22)39-42-30-12-11-29(38)25-10-9-24(17-28(25)30)56(47,48)49;;;/h1-17,40-41H,37-38H2,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3/b42-39+,43-34+,44-33-;;;.
What are the key properties of trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate has a molecular weight of 908.80 g/mol, XLogP of -4.56, 9 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate is sourced from PubChem (CID 22833387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).