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

C43H26N9Na5O17S5 — CID 57353075

IUPACpentasodium;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
SMILESCOc1cc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)[O-])c3)c3ccc(S(=O)(=O)[O-])cc23)c2cc(S(=O)(=O)[O-])ccc2c1NN=C1C(=O)c2ccc(N)c(/N=N/c3cccc(S(=O)(=O)[O-])c3)c2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C43H31N9O17S5.5Na/c1-69-38-21-37(49-48-36-15-14-35(28-10-8-26(18-31(28)36)72(60,61)62)47-45-22-4-2-6-24(16-22)70(54,55)56)32-19-27(73(63,64)65)9-11-29(32)41(38)51-52-42-39(74(66,67)68)20-33-30(43(42)53)12-13-34(44)40(33)50-46-23-5-3-7-25(17-23)71(57,58)59;;;;;/h2-21,51H,44H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;/q;5*+1/p-5/b47-45+,49-48+,50-46+,52-42?;;;;;
InChIKeyOWVBBUWJYBIMHG-KRSYPMGYSA-I
MW1216.01 g/mol
LogP-7.98
Rot. Bonds14

About 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

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 (PubChem CID 57353075) has the molecular formula C43H26N9Na5O17S5 and a molecular weight of 1216.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepentasodium;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
PubChem CID57353075
Molecular FormulaC43H26N9Na5O17S5
Molecular Weight1216.01 g/mol
Exact Mass1214.95
IUPAC Namepentasodium;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
SMILESCOc1cc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)[O-])c3)c3ccc(S(=O)(=O)[O-])cc23)c2cc(S(=O)(=O)[O-])ccc2c1NN=C1C(=O)c2ccc(N)c(/N=N/c3cccc(S(=O)(=O)[O-])c3)c2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C43H31N9O17S5.5Na/c1-69-38-21-37(49-48-36-15-14-35(28-10-8-26(18-31(28)36)72(60,61)62)47-45-22-4-2-6-24(16-22)70(54,55)56)32-19-27(73(63,64)65)9-11-29(32)41(38)51-52-42-39(74(66,67)68)20-33-30(43(42)53)12-13-34(44)40(33)50-46-23-5-3-7-25(17-23)71(57,58)59;;;;;/h2-21,51H,44H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;/q;5*+1/p-5/b47-45+,49-48+,50-46+,52-42?;;;;;
InChIKeyOWVBBUWJYBIMHG-KRSYPMGYSA-I
XLogP-7.98
TPSA436.87 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.01
LogP ≤ 5-7.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

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 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 with MolForge

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Related Compounds

trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate
CID 171377169
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
trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
CID 73157491
disodium;3-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-6-[(2,4-diaminophenyl)diazenyl]-4-oxonaphthalene-2-sulfonate
CID 53428413
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
(3Z)-7-amino-4-oxo-8-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonic acid
CID 5474329
5-amino-3-[[4-[4-[2-[6-amino-5-[(4-nitro-2-sulfonatophenyl)diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 6848751
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
trisodium;7-amino-4-hydroxy-3-[[7-sulfonato-4-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565434
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
2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
CID 6336712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)[O-])c3)c3ccc(S(=O)(=O)[O-])cc23)c2cc(S(=O)(=O)[O-])ccc2c1NN=C1C(=O)c2ccc(N)c(/N=N/c3cccc(S(=O)(=O)[O-])c3)c2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is OWVBBUWJYBIMHG-KRSYPMGYSA-I. The full InChI is InChI=1S/C43H31N9O17S5.5Na/c1-69-38-21-37(49-48-36-15-14-35(28-10-8-26(18-31(28)36)72(60,61)62)47-45-22-4-2-6-24(16-22)70(54,55)56)32-19-27(73(63,64)65)9-11-29(32)41(38)51-52-42-39(74(66,67)68)20-33-30(43(42)53)12-13-34(44)40(33)50-46-23-5-3-7-25(17-23)71(57,58)59;;;;;/h2-21,51H,44H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;/q;5*+1/p-5/b47-45+,49-48+,50-46+,52-42?;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1216.01 g/mol, XLogP of -7.98, 14 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57353075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).