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)

C40H20N10Na6O26S6 — CID 158279360

IUPAChexasodium;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)
SMILESNc1c(/N=N/c2ccc(/N=N/c3c[c-]ccc3S(=O)(=O)[O-])c3c[c-]c(/N=N/c4cc(OC=O)cc(C(=O)O)c4)c(O)c23)cc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])c(/N=N/c3[c-]cc([N+](=O)[O-])cc3)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H23N10O17S3.6Na.3O3S/c41-36-30(17-32(69(61,62)63)25-16-33(70(64,65)66)37(39(53)35(25)36)49-42-20-5-7-22(8-6-20)50(56)57)48-46-28-12-11-26(44-45-27-3-1-2-4-31(27)68(58,59)60)24-9-10-29(38(52)34(24)28)47-43-21-13-19(40(54)55)14-23(15-21)67-18-51;;;;;;;3*1-4(2)3/h2-5,7-9,11-18,52-53H,41H2,(H,54,55)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;;;;;/q-3;6*+1;;;/p-3/b45-44+,47-43+,48-46+,49-42+;;;;;;;;;
InChIKeyDXTHNEGJWQSLJZ-DMCLAPEQSA-K
MW1386.99 g/mol
LogP-13.09
Rot. Bonds15

About 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)

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) (PubChem CID 158279360) has the molecular formula C40H20N10Na6O26S6 and a molecular weight of 1386.99 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namehexasodium;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)
PubChem CID158279360
Molecular FormulaC40H20N10Na6O26S6
Molecular Weight1386.99 g/mol
Exact Mass1385.83
IUPAC Namehexasodium;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)
SMILESNc1c(/N=N/c2ccc(/N=N/c3c[c-]ccc3S(=O)(=O)[O-])c3c[c-]c(/N=N/c4cc(OC=O)cc(C(=O)O)c4)c(O)c23)cc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])c(/N=N/c3[c-]cc([N+](=O)[O-])cc3)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H23N10O17S3.6Na.3O3S/c41-36-30(17-32(69(61,62)63)25-16-33(70(64,65)66)37(39(53)35(25)36)49-42-20-5-7-22(8-6-20)50(56)57)48-46-28-12-11-26(44-45-27-3-1-2-4-31(27)68(58,59)60)24-9-10-29(38(52)34(24)28)47-43-21-13-19(40(54)55)14-23(15-21)67-18-51;;;;;;;3*1-4(2)3/h2-5,7-9,11-18,52-53H,41H2,(H,54,55)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;;;;;/q-3;6*+1;;;/p-3/b45-44+,47-43+,48-46+,49-42+;;;;;;;;;
InChIKeyDXTHNEGJWQSLJZ-DMCLAPEQSA-K
XLogP-13.09
TPSA597.33 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.99
LogP ≤ 5-13.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide)
CID 159328564
5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136621109
disodium;4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(2-phenoxyphenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666562
3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid
CID 137256389
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;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135755687
disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666467
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
CID 136597510
5-[[6-[[8-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58982725

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Nc1c(/N=N/c2ccc(/N=N/c3c[c-]ccc3S(=O)(=O)[O-])c3c[c-]c(/N=N/c4cc(OC=O)cc(C(=O)O)c4)c(O)c23)cc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])c(/N=N/c3[c-]cc([N+](=O)[O-])cc3)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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)?
The InChIKey is DXTHNEGJWQSLJZ-DMCLAPEQSA-K. The full InChI is InChI=1S/C40H23N10O17S3.6Na.3O3S/c41-36-30(17-32(69(61,62)63)25-16-33(70(64,65)66)37(39(53)35(25)36)49-42-20-5-7-22(8-6-20)50(56)57)48-46-28-12-11-26(44-45-27-3-1-2-4-31(27)68(58,59)60)24-9-10-29(38(52)34(24)28)47-43-21-13-19(40(54)55)14-23(15-21)67-18-51;;;;;;;3*1-4(2)3/h2-5,7-9,11-18,52-53H,41H2,(H,54,55)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;;;;;/q-3;6*+1;;;/p-3/b45-44+,47-43+,48-46+,49-42+;;;;;;;;;.
What are the key properties of 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)?
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) has a molecular weight of 1386.99 g/mol, XLogP of -13.09, 15 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158279360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).