octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide)

C42H21N9Na8O27S8 — CID 161328208

IUPACoctasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide)
SMILESNc1c(/N=N/c2ccc(/N=N/c3[c-]ccc(S(=O)(=O)[O-])c3)c3cc(S(=O)(=O)[O-])cc(O)c23)cc(S(=O)(=O)[O-])c2c[c-]c(/N=N/c3ccc(/N=N/c4c[c-]ccc4S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(O)c34)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H26N9O18S5.8Na.3O3S/c43-41-33(51-49-31-12-10-27(25-15-22(71(58,59)60)17-34(52)38(25)31)45-44-20-4-3-5-21(14-20)70(55,56)57)19-37(74(67,68)69)24-8-9-32(42(54)40(24)41)50-48-30-13-11-28(26-16-23(72(61,62)63)18-35(53)39(26)30)46-47-29-6-1-2-7-36(29)73(64,65)66;;;;;;;;;3*1-4(2)3/h2-3,5-8,10-19,52-54H,43H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;;;;;;;;/q-3;8*+1;;;/p-5/b45-44+,47-46+,50-48+,51-49+;;;;;;;;;;;
InChIKeyHJTNOMFABBWBAJ-FLZRPCDBSA-I
MW1524.12 g/mol
LogP-19.55
Rot. Bonds13

About octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide)

octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide) (PubChem CID 161328208) has the molecular formula C42H21N9Na8O27S8 and a molecular weight of 1524.12 g/mol. Its IUPAC name is octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide).

Molecular Properties

Compound Nameoctasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide)
PubChem CID161328208
Molecular FormulaC42H21N9Na8O27S8
Molecular Weight1524.12 g/mol
Exact Mass1522.75
IUPAC Nameoctasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide)
SMILESNc1c(/N=N/c2ccc(/N=N/c3[c-]ccc(S(=O)(=O)[O-])c3)c3cc(S(=O)(=O)[O-])cc(O)c23)cc(S(=O)(=O)[O-])c2c[c-]c(/N=N/c3ccc(/N=N/c4c[c-]ccc4S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(O)c34)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H26N9O18S5.8Na.3O3S/c43-41-33(51-49-31-12-10-27(25-15-22(71(58,59)60)17-34(52)38(25)31)45-44-20-4-3-5-21(14-20)70(55,56)57)19-37(74(67,68)69)24-8-9-32(42(54)40(24)41)50-48-30-13-11-28(26-16-23(72(61,62)63)18-35(53)39(26)30)46-47-29-6-1-2-7-36(29)73(64,65)66;;;;;;;;;3*1-4(2)3/h2-3,5-8,10-19,52-54H,43H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;;;;;;;;/q-3;8*+1;;;/p-5/b45-44+,47-46+,50-48+,51-49+;;;;;;;;;;;
InChIKeyHJTNOMFABBWBAJ-FLZRPCDBSA-I
XLogP-19.55
TPSA625.22 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001524.12
LogP ≤ 5-19.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide) with MolForge

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Related Compounds

hexasodium;4-amino-3-[[7-[(3-carboxy-5-formyloxyphenyl)diazenyl]-8-hydroxy-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]-6H-naphthalen-6-id-1-yl]diazenyl]-5-hydroxy-6-[(4-nitrobenzene-6-id-1-yl)diazenyl]naphthalene-1,7-disulfonate;tris(sulfur trioxide)
CID 158279360
disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 140667056
pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate
CID 164830296
trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide)
CID 158752742
pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide)
CID 158827105
tetrasodium;5-amino-1-[[4-[4-[(5-amino-4-hydroxy-2,7-disulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 175920514
trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate
CID 59012424
4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 3770913
trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide
CID 160673317
sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate
CID 135666601
hexasodium;4-amino-3-[[4-[(4-amino-3-oxidoperoxysulfanylphenyl)diazenyl]-2-sulfonatophenyl]diazenyl]-6-[[4-[(4-amino-3-sulfonatophenyl)diazenyl]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonate
CID 135997776
disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate
CID 165363023

Frequently Asked Questions

What is the IUPAC name of octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide)?
The IUPAC name of octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide) (CID 161328208) is octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide).
What is the SMILES notation for octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide)?
The canonical SMILES for octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide) is Nc1c(/N=N/c2ccc(/N=N/c3[c-]ccc(S(=O)(=O)[O-])c3)c3cc(S(=O)(=O)[O-])cc(O)c23)cc(S(=O)(=O)[O-])c2c[c-]c(/N=N/c3ccc(/N=N/c4c[c-]ccc4S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(O)c34)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide)?
The InChIKey is HJTNOMFABBWBAJ-FLZRPCDBSA-I. The full InChI is InChI=1S/C42H26N9O18S5.8Na.3O3S/c43-41-33(51-49-31-12-10-27(25-15-22(71(58,59)60)17-34(52)38(25)31)45-44-20-4-3-5-21(14-20)70(55,56)57)19-37(74(67,68)69)24-8-9-32(42(54)40(24)41)50-48-30-13-11-28(26-16-23(72(61,62)63)18-35(53)39(26)30)46-47-29-6-1-2-7-36(29)73(64,65)66;;;;;;;;;3*1-4(2)3/h2-3,5-8,10-19,52-54H,43H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;;;;;;;;/q-3;8*+1;;;/p-5/b45-44+,47-46+,50-48+,51-49+;;;;;;;;;;;.
What are the key properties of octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide)?
octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide) has a molecular weight of 1524.12 g/mol, XLogP of -19.55, 13 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide) is sourced from PubChem (CID 161328208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).