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

C39H33ClN10O20S6 — CID 135612256

About 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

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 (PubChem CID 135612256) has the molecular formula C39H33ClN10O20S6 and a molecular weight of 1189.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135612256
• Molecular Formula: C39H33ClN10O20S6
• Molecular Weight: 1189.60 g/mol
• Exact Mass: 1187.99
• IUPAC Name: 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
• SMILES: O=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c(NCCO)cc2Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(SOOO)cc4c3)n2)cc1
• InChI: InChI=1S/C39H33ClN10O20S6/c40-37-44-38(46-39(45-37)43-28-18-30(41-12-13-51)33(74(59,60)61)19-29(28)49-47-21-4-7-23(8-5-21)72(54,55)15-14-68-76(65,66)67)42-22-6-9-24-20(16-22)17-31(71-70-69-53)34(35(24)52)50-48-27-11-10-25-26(36(27)75(62,63)64)2-1-3-32(25)73(56,57)58/h1-11,16-19,41,51-53H,12-15H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,42,43,44,45,46)/b49-47+,50-48+
• InChIKey: DJFQCHPNVUDQKN-RYZURTRPSA-N
• XLogP: 7.02
• TPSA: 464.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1189.60
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c(NCCO)cc2Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(SOOO)cc4c3)n2)cc1.

What is the InChIKey of 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?

The InChIKey is DJFQCHPNVUDQKN-RYZURTRPSA-N. The full InChI is InChI=1S/C39H33ClN10O20S6/c40-37-44-38(46-39(45-37)43-28-18-30(41-12-13-51)33(74(59,60)61)19-29(28)49-47-21-4-7-23(8-5-21)72(54,55)15-14-68-76(65,66)67)42-22-6-9-24-20(16-22)17-31(71-70-69-53)34(35(24)52)50-48-27-11-10-25-26(36(27)75(62,63)64)2-1-3-32(25)73(56,57)58/h1-11,16-19,41,51-53H,12-15H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,42,43,44,45,46)/b49-47+,50-48+.

What are the key properties of 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?

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 has a molecular weight of 1189.60 g/mol, XLogP of 7.02, 22 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135612256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).