3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid

C72H68N20O26S4 — CID 59319167

IUPAC3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2ccc(Nc3nc(NCCCCC(Nc4nc(Nc5ccc(/N=N/c6cccc(C(=O)O)c6)cc5OCCSOOO)nc(Nc5ccc(/N=N/c6cccc(C(=O)O)c6)cc5OCCS(=O)(=O)O)n4)C(=O)O)nc(Nc4ccc(/N=N/c5cccc(C(=O)O)c5)cc4OCCS(=O)(=O)O)n3)c(OCCSOOO)c2)c1
InChIInChI=1S/C72H68N20O26S4/c93-62(94)41-7-3-11-45(33-41)85-89-49-16-20-53(58(37-49)111-25-29-119-117-115-103)74-68-79-67(80-69(81-68)75-55-22-18-51(39-60(55)113-27-31-121(105,106)107)91-87-47-13-5-9-43(35-47)64(97)98)73-24-2-1-15-57(66(101)102)78-72-83-70(76-54-21-17-50(38-59(54)112-26-30-120-118-116-104)90-86-46-12-4-8-42(34-46)63(95)96)82-71(84-72)77-56-23-19-52(40-61(56)114-28-32-122(108,109)110)92-88-48-14-6-10-44(36-48)65(99)100/h3-14,16-23,33-40,57,103-104H,1-2,15,24-32H2,(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,105,106,107)(H,108,109,110)(H3,73,74,75,79,80,81)(H3,76,77,78,82,83,84)/b89-85+,90-86+,91-87+,92-88+
InChIKeyZZXXIQTYNFOPSG-SFZAYYPASA-N
MW1757.72 g/mol
LogP15.06
Rot. Bonds49

About 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid

3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid (PubChem CID 59319167) has the molecular formula C72H68N20O26S4 and a molecular weight of 1757.72 g/mol. Its IUPAC name is 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid
PubChem CID59319167
Molecular FormulaC72H68N20O26S4
Molecular Weight1757.72 g/mol
Exact Mass1756.35
IUPAC Name3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2ccc(Nc3nc(NCCCCC(Nc4nc(Nc5ccc(/N=N/c6cccc(C(=O)O)c6)cc5OCCSOOO)nc(Nc5ccc(/N=N/c6cccc(C(=O)O)c6)cc5OCCS(=O)(=O)O)n4)C(=O)O)nc(Nc4ccc(/N=N/c5cccc(C(=O)O)c5)cc4OCCS(=O)(=O)O)n3)c(OCCSOOO)c2)c1
InChIInChI=1S/C72H68N20O26S4/c93-62(94)41-7-3-11-45(33-41)85-89-49-16-20-53(58(37-49)111-25-29-119-117-115-103)74-68-79-67(80-69(81-68)75-55-22-18-51(39-60(55)113-27-31-121(105,106)107)91-87-47-13-5-9-43(35-47)64(97)98)73-24-2-1-15-57(66(101)102)78-72-83-70(76-54-21-17-50(38-59(54)112-26-30-120-118-116-104)90-86-46-12-4-8-42(34-46)63(95)96)82-71(84-72)77-56-23-19-52(40-61(56)114-28-32-122(108,109)110)92-88-48-14-6-10-44(36-48)65(99)100/h3-14,16-23,33-40,57,103-104H,1-2,15,24-32H2,(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,105,106,107)(H,108,109,110)(H3,73,74,75,79,80,81)(H3,76,77,78,82,83,84)/b89-85+,90-86+,91-87+,92-88+
InChIKeyZZXXIQTYNFOPSG-SFZAYYPASA-N
XLogP15.06
TPSA657.94 Ų
H-Bond Donors15
H-Bond Acceptors41
Rotatable Bonds49
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001757.72
LogP ≤ 515.06
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1041

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 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid with MolForge

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Related Compounds

3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[3-(trioxidanylsulfanyl)propoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid
CID 59319163
3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid
CID 59482289
4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid
CID 59482279
2-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59237665
3-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 88935484
3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 89039875
3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
CID 59319169
3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
CID 89039905
1-[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid
CID 59237649
1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[4-[(2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;3-[[3-formyl-4-[[4-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 160742503
2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid
CID 58683227
6-[[4-[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 158114019

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid?
The IUPAC name of 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid (CID 59319167) is 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid is O=C(O)c1cccc(/N=N/c2ccc(Nc3nc(NCCCCC(Nc4nc(Nc5ccc(/N=N/c6cccc(C(=O)O)c6)cc5OCCSOOO)nc(Nc5ccc(/N=N/c6cccc(C(=O)O)c6)cc5OCCS(=O)(=O)O)n4)C(=O)O)nc(Nc4ccc(/N=N/c5cccc(C(=O)O)c5)cc4OCCS(=O)(=O)O)n3)c(OCCSOOO)c2)c1.
What is the InChIKey of 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid?
The InChIKey is ZZXXIQTYNFOPSG-SFZAYYPASA-N. The full InChI is InChI=1S/C72H68N20O26S4/c93-62(94)41-7-3-11-45(33-41)85-89-49-16-20-53(58(37-49)111-25-29-119-117-115-103)74-68-79-67(80-69(81-68)75-55-22-18-51(39-60(55)113-27-31-121(105,106)107)91-87-47-13-5-9-43(35-47)64(97)98)73-24-2-1-15-57(66(101)102)78-72-83-70(76-54-21-17-50(38-59(54)112-26-30-120-118-116-104)90-86-46-12-4-8-42(34-46)63(95)96)82-71(84-72)77-56-23-19-52(40-61(56)114-28-32-122(108,109)110)92-88-48-14-6-10-44(36-48)65(99)100/h3-14,16-23,33-40,57,103-104H,1-2,15,24-32H2,(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,105,106,107)(H,108,109,110)(H3,73,74,75,79,80,81)(H3,76,77,78,82,83,84)/b89-85+,90-86+,91-87+,92-88+.
What are the key properties of 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid?
3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid has a molecular weight of 1757.72 g/mol, XLogP of 15.06, 49 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[[5-carboxy-5-[[4-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-[2-(trioxidanylsulfanyl)ethoxy]anilino]-1,3,5-triazin-2-yl]amino]pentyl]amino]-6-[4-[(3-carboxyphenyl)diazenyl]-2-(2-sulfoethoxy)anilino]-1,3,5-triazin-2-yl]amino]-3-[2-(trioxidanylsulfanyl)ethoxy]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 59319167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).