trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate

C36H26Li3N7O11S3 — CID 171377169

IUPACtrilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)[O-])c2)ccc1/N=N/c1ccc(N/N=C2/C(=O)c3cc(Nc4cccc(S(=O)(=O)[O-])c4)ccc3C=C2S(=O)(=O)[O-])cc1C.[Li+].[Li+].[Li+]
InChIInChI=1S/C36H29N7O11S3.3Li/c1-21-15-26(11-13-31(21)41-42-32-14-12-27(20-33(32)54-2)39-38-25-6-4-8-29(18-25)56(48,49)50)40-43-35-34(57(51,52)53)16-22-9-10-24(19-30(22)36(35)44)37-23-5-3-7-28(17-23)55(45,46)47;;;/h3-20,37,40H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b39-38+,42-41+,43-35+;;;
InChIKeyASOYMHZZGOYGJB-PWIYNQORSA-K
MW849.67 g/mol
LogP-2.05
Rot. Bonds12

About trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate

trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate (PubChem CID 171377169) has the molecular formula C36H26Li3N7O11S3 and a molecular weight of 849.67 g/mol. Its IUPAC name is trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate.

Molecular Properties

Compound Nametrilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate
PubChem CID171377169
Molecular FormulaC36H26Li3N7O11S3
Molecular Weight849.67 g/mol
Exact Mass849.13
IUPAC Nametrilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)[O-])c2)ccc1/N=N/c1ccc(N/N=C2/C(=O)c3cc(Nc4cccc(S(=O)(=O)[O-])c4)ccc3C=C2S(=O)(=O)[O-])cc1C.[Li+].[Li+].[Li+]
InChIInChI=1S/C36H29N7O11S3.3Li/c1-21-15-26(11-13-31(21)41-42-32-14-12-27(20-33(32)54-2)39-38-25-6-4-8-29(18-25)56(48,49)50)40-43-35-34(57(51,52)53)16-22-9-10-24(19-30(22)36(35)44)37-23-5-3-7-28(17-23)55(45,46)47;;;/h3-20,37,40H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b39-38+,42-41+,43-35+;;;
InChIKeyASOYMHZZGOYGJB-PWIYNQORSA-K
XLogP-2.05
TPSA283.76 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.67
LogP ≤ 5-2.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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'}

Analyze trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate with MolForge

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Related Compounds

disodium;3-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-6-[(2,4-diaminophenyl)diazenyl]-4-oxonaphthalene-2-sulfonate
CID 53428413
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
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
3-[(3-aminophenyl)hydrazinylidene]-7-[[6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate
CID 6824354
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
sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate
CID 172935262
trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate
CID 57353956
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
CID 170841644
CID 170841644
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
CID 57354251
CID 57354251

Frequently Asked Questions

What is the IUPAC name of trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate?
The IUPAC name of 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) is trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate.
What is the SMILES notation for trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate?
The canonical SMILES for trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate is COc1cc(/N=N/c2cccc(S(=O)(=O)[O-])c2)ccc1/N=N/c1ccc(N/N=C2/C(=O)c3cc(Nc4cccc(S(=O)(=O)[O-])c4)ccc3C=C2S(=O)(=O)[O-])cc1C.[Li+].[Li+].[Li+].
What is the InChIKey of trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate?
The InChIKey is ASOYMHZZGOYGJB-PWIYNQORSA-K. The full InChI is InChI=1S/C36H29N7O11S3.3Li/c1-21-15-26(11-13-31(21)41-42-32-14-12-27(20-33(32)54-2)39-38-25-6-4-8-29(18-25)56(48,49)50)40-43-35-34(57(51,52)53)16-22-9-10-24(19-30(22)36(35)44)37-23-5-3-7-28(17-23)55(45,46)47;;;/h3-20,37,40H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b39-38+,42-41+,43-35+;;;.
What are the key properties of trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate?
trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate has a molecular weight of 849.67 g/mol, XLogP of -2.05, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate is sourced from PubChem (CID 171377169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).