trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate

C36H22N7Na3O10S3 — CID 6454786

IUPACtrisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
SMILESNc1ccc2c(c1)C(=O)/C(=N\Nc1ccc(/N=N/c3ccc(/N=N/c4ccccc4)c4ccc(S(=O)(=O)[O-])cc34)c3cc(S(=O)(=O)[O-])ccc13)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+]
InChIInChI=1S/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-31-13-15-33(29-19-24(55(48,49)50)9-11-26(29)31)41-40-32-14-12-30(39-38-22-4-2-1-3-5-22)25-10-8-23(18-28(25)32)54(45,46)47;;;/h1-19,42H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b39-38+,41-40+,43-35-;;;
InChIKeyDFIZKLKFVPUJMN-MJMOTTMSSA-K
MW877.78 g/mol
LogP-2.22
Rot. Bonds9

About trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate

trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate (PubChem CID 6454786) has the molecular formula C36H22N7Na3O10S3 and a molecular weight of 877.78 g/mol. Its IUPAC name is trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate.

Molecular Properties

Compound Nametrisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
PubChem CID6454786
Molecular FormulaC36H22N7Na3O10S3
Molecular Weight877.78 g/mol
Exact Mass877.03
IUPAC Nametrisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
SMILESNc1ccc2c(c1)C(=O)/C(=N\Nc1ccc(/N=N/c3ccc(/N=N/c4ccccc4)c4ccc(S(=O)(=O)[O-])cc34)c3cc(S(=O)(=O)[O-])ccc13)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+]
InChIInChI=1S/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-31-13-15-33(29-19-24(55(48,49)50)9-11-26(29)31)41-40-32-14-12-30(39-38-22-4-2-1-3-5-22)25-10-8-23(18-28(25)32)54(45,46)47;;;/h1-19,42H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b39-38+,41-40+,43-35-;;;
InChIKeyDFIZKLKFVPUJMN-MJMOTTMSSA-K
XLogP-2.22
TPSA288.52 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.78
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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 trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate with MolForge

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Related Compounds

trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
CID 73157491
tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate
CID 57355016
disodium;3-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-6-[(2,4-diaminophenyl)diazenyl]-4-oxonaphthalene-2-sulfonate
CID 53428413
tetrasodium;2-[[4-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
CID 90471304
trisodium;(3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[(2E)-2-[7-[(2,4-diaminophenyl)diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]-2-sulfonatoanilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate
CID 5360195
3-[[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-6-[(2,4-diaminophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid
CID 6811642
trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid
CID 91808909
7-anilino-4-oxo-3-[[7-sulfo-4-[[6-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonic acid
CID 74083475
trisodium;(3E)-5-amino-3-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 5359720
pentasodium;7-amino-3-[[2-methoxy-6-sulfonato-4-[[7-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxo-8-[(3-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 57353075
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
CID 5485352

Frequently Asked Questions

What is the IUPAC name of trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
The IUPAC name of trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate (CID 6454786) is trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate.
What is the SMILES notation for trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
The canonical SMILES for trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate is Nc1ccc2c(c1)C(=O)/C(=N\Nc1ccc(/N=N/c3ccc(/N=N/c4ccccc4)c4ccc(S(=O)(=O)[O-])cc34)c3cc(S(=O)(=O)[O-])ccc13)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
The InChIKey is DFIZKLKFVPUJMN-MJMOTTMSSA-K. The full InChI is InChI=1S/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-31-13-15-33(29-19-24(55(48,49)50)9-11-26(29)31)41-40-32-14-12-30(39-38-22-4-2-1-3-5-22)25-10-8-23(18-28(25)32)54(45,46)47;;;/h1-19,42H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b39-38+,41-40+,43-35-;;;.
What are the key properties of trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate has a molecular weight of 877.78 g/mol, XLogP of -2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate is sourced from PubChem (CID 6454786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).