2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

C39H33ClN10O23S7 — CID 135612259

IUPAC2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N\c2cc(S(=O)(=O)O)c(NCCO)cc2Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(O)c34)n2)cc1
InChIInChI=1S/C39H33ClN10O23S7/c40-37-44-38(42-26-17-28(41-10-11-51)32(78(62,63)64)18-27(26)49-47-20-4-6-21(7-5-20)75(54,55)13-12-71-80(68,69)70)46-39(45-37)43-29-16-22(76(56,57)58)14-19-15-30(74-73-72-53)34(35(52)33(19)29)50-48-25-9-8-23-24(36(25)79(65,66)67)2-1-3-31(23)77(59,60)61/h1-9,14-18,41,51-53H,10-13H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,42,43,44,45,46)/b49-47-,50-48+
InChIKeyBGRBDOQCZKZNDF-VDXAILKKSA-N
MW1269.66 g/mol
LogP6.27
Rot. Bonds23

About 2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 135612259) has the molecular formula C39H33ClN10O23S7 and a molecular weight of 1269.66 g/mol. Its IUPAC name is 2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
PubChem CID135612259
Molecular FormulaC39H33ClN10O23S7
Molecular Weight1269.66 g/mol
Exact Mass1267.95
IUPAC Name2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N\c2cc(S(=O)(=O)O)c(NCCO)cc2Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(O)c34)n2)cc1
InChIInChI=1S/C39H33ClN10O23S7/c40-37-44-38(42-26-17-28(41-10-11-51)32(78(62,63)64)18-27(26)49-47-20-4-6-21(7-5-20)75(54,55)13-12-71-80(68,69)70)46-39(45-37)43-29-16-22(76(56,57)58)14-19-15-30(74-73-72-53)34(35(52)33(19)29)50-48-25-9-8-23-24(36(25)79(65,66)67)2-1-3-31(23)77(59,60)61/h1-9,14-18,41,51-53H,10-13H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,42,43,44,45,46)/b49-47-,50-48+
InChIKeyBGRBDOQCZKZNDF-VDXAILKKSA-N
XLogP6.27
TPSA518.57 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001269.66
LogP ≤ 56.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid with MolForge

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Related Compounds

2-[[6-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135612256
2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136506832
5-[[4-chloro-6-[[3-oxo-3-[3-(2-sulfooxyethylsulfonyl)anilino]propyl]amino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136759356
5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 165360424
tetrasodium;5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 139594795
5-[[4-chloro-6-[2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[1-(trioxidanylsulfanyl)-6-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]naphthalen-2-yl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 89318533
3-[(4-anilino-3-sulfophenyl)diazenyl]-5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135730735
2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135731571
[2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper
CID 159621298
5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135730769
CID 170842443
CID 170842443
tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 135980098

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The IUPAC name of 2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 135612259) is 2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is O=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N\c2cc(S(=O)(=O)O)c(NCCO)cc2Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(O)c34)n2)cc1.
What is the InChIKey of 2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The InChIKey is BGRBDOQCZKZNDF-VDXAILKKSA-N. The full InChI is InChI=1S/C39H33ClN10O23S7/c40-37-44-38(42-26-17-28(41-10-11-51)32(78(62,63)64)18-27(26)49-47-20-4-6-21(7-5-20)75(54,55)13-12-71-80(68,69)70)46-39(45-37)43-29-16-22(76(56,57)58)14-19-15-30(74-73-72-53)34(35(52)33(19)29)50-48-25-9-8-23-24(36(25)79(65,66)67)2-1-3-31(23)77(59,60)61/h1-9,14-18,41,51-53H,10-13H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,42,43,44,45,46)/b49-47-,50-48+.
What are the key properties of 2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 1269.66 g/mol, XLogP of 6.27, 23 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 135612259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).