trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate

C41H27N6Na3O12S2 — CID 136694690

IUPACtrisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(/N=N/c5cc(S(=O)(=O)O)c6cccc([O-])c6c5O)cc4c3[O-])c(C)c2)ccc1/N=N/c1ccc([O-])c(C(=O)O)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C41H30N6O12S2.3Na/c1-20-14-22(7-11-30(20)44-42-26-10-13-33(48)29(18-26)41(52)53)23-8-12-31(21(2)15-23)45-47-38-36(61(57,58)59)16-24-6-9-25(17-28(24)39(38)50)43-46-32-19-35(60(54,55)56)27-4-3-5-34(49)37(27)40(32)51;;;/h3-19,48-51H,1-2H3,(H,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/b44-42+,46-43+,47-45+;;;
InChIKeyWXOUDPZPMCQXGM-JTQHAPDTSA-K
MW928.80 g/mol
LogP-0.35
Rot. Bonds10

About trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate

trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate (PubChem CID 136694690) has the molecular formula C41H27N6Na3O12S2 and a molecular weight of 928.80 g/mol. Its IUPAC name is trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate.

Molecular Properties

Compound Nametrisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate
PubChem CID136694690
Molecular FormulaC41H27N6Na3O12S2
Molecular Weight928.80 g/mol
Exact Mass928.08
IUPAC Nametrisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(/N=N/c5cc(S(=O)(=O)O)c6cccc([O-])c6c5O)cc4c3[O-])c(C)c2)ccc1/N=N/c1ccc([O-])c(C(=O)O)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C41H30N6O12S2.3Na/c1-20-14-22(7-11-30(20)44-42-26-10-13-33(48)29(18-26)41(52)53)23-8-12-31(21(2)15-23)45-47-38-36(61(57,58)59)16-24-6-9-25(17-28(24)39(38)50)43-46-32-19-35(60(54,55)56)27-4-3-5-34(49)37(27)40(32)51;;;/h3-19,48-51H,1-2H3,(H,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/b44-42+,46-43+,47-45+;;;
InChIKeyWXOUDPZPMCQXGM-JTQHAPDTSA-K
XLogP-0.35
TPSA309.61 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.80
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
CID 3045278
disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate
CID 135499571
disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate
CID 135666459
sodium 7-[(4-ethoxycarbonylphenyl)diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate
CID 136917540
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
CID 136814779
disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate
CID 170843316
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696
CID 170844942
CID 170844942
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
5-[(2-amino-4-hydroxyphenyl)diazenyl]-3-[[4-[4-[[7-[(2-amino-4-hydroxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135571055
CID 170843193
CID 170843193

Frequently Asked Questions

What is the IUPAC name of trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate?
The IUPAC name of trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate (CID 136694690) is trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate.
What is the SMILES notation for trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate?
The canonical SMILES for trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate is Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(/N=N/c5cc(S(=O)(=O)O)c6cccc([O-])c6c5O)cc4c3[O-])c(C)c2)ccc1/N=N/c1ccc([O-])c(C(=O)O)c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate?
The InChIKey is WXOUDPZPMCQXGM-JTQHAPDTSA-K. The full InChI is InChI=1S/C41H30N6O12S2.3Na/c1-20-14-22(7-11-30(20)44-42-26-10-13-33(48)29(18-26)41(52)53)23-8-12-31(21(2)15-23)45-47-38-36(61(57,58)59)16-24-6-9-25(17-28(24)39(38)50)43-46-32-19-35(60(54,55)56)27-4-3-5-34(49)37(27)40(32)51;;;/h3-19,48-51H,1-2H3,(H,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/b44-42+,46-43+,47-45+;;;.
What are the key properties of trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate?
trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate has a molecular weight of 928.80 g/mol, XLogP of -0.35, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate is sourced from PubChem (CID 136694690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).