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

C49H42Cl2N14O29S9 — CID 89318533

IUPAC5-[[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
SMILESCC(CNc1nc(Cl)nc(Nc2cc(SOOO)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c(O)c23)n1)Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccc5cc(S(=O)(=O)CCOSOOO)ccc5c4SOOO)c(O)c23)n1
InChIInChI=1S/C49H42Cl2N14O29S9/c1-22(21-52-46-56-44(50)58-48(60-46)54-33-19-27(95-91-87-68)14-24-18-36(102(79,80)81)40(42(67)37(24)33)65-62-26-3-5-28(6-4-26)99(72,73)13-11-86-103(82,83)84)53-47-57-45(51)59-49(61-47)55-34-20-30(101(76,77)78)16-25-17-35(96-92-88-69)39(41(66)38(25)34)64-63-32-9-2-23-15-29(7-8-31(23)43(32)97-93-89-70)100(74,75)12-10-85-98-94-90-71/h2-9,14-20,22,66-71H,10-13,21H2,1H3,(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,52,54,56,58,60)(H2,53,55,57,59,61)/b64-63+,65-62+
InChIKeyCRERTMJIQRYURJ-SUVOMCKSSA-N
MW1650.45 g/mol
LogP10.61
Rot. Bonds36

About 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

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 (PubChem CID 89318533) has the molecular formula C49H42Cl2N14O29S9 and a molecular weight of 1650.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID89318533
Molecular FormulaC49H42Cl2N14O29S9
Molecular Weight1650.45 g/mol
Exact Mass1647.91
IUPAC Name5-[[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
SMILESCC(CNc1nc(Cl)nc(Nc2cc(SOOO)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c(O)c23)n1)Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccc5cc(S(=O)(=O)CCOSOOO)ccc5c4SOOO)c(O)c23)n1
InChIInChI=1S/C49H42Cl2N14O29S9/c1-22(21-52-46-56-44(50)58-48(60-46)54-33-19-27(95-91-87-68)14-24-18-36(102(79,80)81)40(42(67)37(24)33)65-62-26-3-5-28(6-4-26)99(72,73)13-11-86-103(82,83)84)53-47-57-45(51)59-49(61-47)55-34-20-30(101(76,77)78)16-25-17-35(96-92-88-69)39(41(66)38(25)34)64-63-32-9-2-23-15-29(7-8-31(23)43(32)97-93-89-70)100(74,75)12-10-85-98-94-90-71/h2-9,14-20,22,66-71H,10-13,21H2,1H3,(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,52,54,56,58,60)(H2,53,55,57,59,61)/b64-63+,65-62+
InChIKeyCRERTMJIQRYURJ-SUVOMCKSSA-N
XLogP10.61
TPSA619.97 Ų
H-Bond Donors13
H-Bond Acceptors44
Rotatable Bonds36
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001650.45
LogP ≤ 510.61
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
CID 170851313
CID 170851313
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
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
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
5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 143998733
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-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 143998755
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
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136694633
5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 177420336

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CNc1nc(Cl)nc(Nc2cc(SOOO)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c(O)c23)n1)Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccc5cc(S(=O)(=O)CCOSOOO)ccc5c4SOOO)c(O)c23)n1.
What is the InChIKey of 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?
The InChIKey is CRERTMJIQRYURJ-SUVOMCKSSA-N. The full InChI is InChI=1S/C49H42Cl2N14O29S9/c1-22(21-52-46-56-44(50)58-48(60-46)54-33-19-27(95-91-87-68)14-24-18-36(102(79,80)81)40(42(67)37(24)33)65-62-26-3-5-28(6-4-26)99(72,73)13-11-86-103(82,83)84)53-47-57-45(51)59-49(61-47)55-34-20-30(101(76,77)78)16-25-17-35(96-92-88-69)39(41(66)38(25)34)64-63-32-9-2-23-15-29(7-8-31(23)43(32)97-93-89-70)100(74,75)12-10-85-98-94-90-71/h2-9,14-20,22,66-71H,10-13,21H2,1H3,(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,52,54,56,58,60)(H2,53,55,57,59,61)/b64-63+,65-62+.
What are the key properties of 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?
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 has a molecular weight of 1650.45 g/mol, XLogP of 10.61, 36 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89318533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).