2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid

C55H42N12O19S6 — CID 58589970

IUPAC2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
SMILESO=S(=O)(O)c1cc(Nc2nc(Nc3ccc(C=Cc4ccc(-n5nc6cc(S(=O)(=O)O)c7ccccc7c6n5)cc4S(=O)(=O)O)c(SOOO)c3)nc(N3CCOCC3)n2)ccc1C=Cc1ccc(-n2nc3cc(S(=O)(=O)O)c4ccccc4c3n2)cc1S(=O)(=O)O
InChIInChI=1S/C55H42N12O19S6/c68-85-86-87-45-25-35(17-13-31(45)9-10-33-15-19-37(27-47(33)89(72,73)74)66-61-43-29-49(91(78,79)80)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-84-24-22-65)57-36-18-14-32(46(26-36)88(69,70)71)11-12-34-16-20-38(28-48(34)90(75,76)77)67-62-44-30-50(92(81,82)83)40-6-2-4-8-42(40)52(44)64-67/h1-20,25-30,68H,21-24H2,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,56,57,58,59,60)
InChIKeyLKJXPWAJGQTKIP-UHFFFAOYSA-N
MW1367.41 g/mol
LogP7.97
Rot. Bonds19

About 2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid

2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid (PubChem CID 58589970) has the molecular formula C55H42N12O19S6 and a molecular weight of 1367.41 g/mol. Its IUPAC name is 2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
PubChem CID58589970
Molecular FormulaC55H42N12O19S6
Molecular Weight1367.41 g/mol
Exact Mass1366.10
IUPAC Name2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
SMILESO=S(=O)(O)c1cc(Nc2nc(Nc3ccc(C=Cc4ccc(-n5nc6cc(S(=O)(=O)O)c7ccccc7c6n5)cc4S(=O)(=O)O)c(SOOO)c3)nc(N3CCOCC3)n2)ccc1C=Cc1ccc(-n2nc3cc(S(=O)(=O)O)c4ccccc4c3n2)cc1S(=O)(=O)O
InChIInChI=1S/C55H42N12O19S6/c68-85-86-87-45-25-35(17-13-31(45)9-10-33-15-19-37(27-47(33)89(72,73)74)66-61-43-29-49(91(78,79)80)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-84-24-22-65)57-36-18-14-32(46(26-36)88(69,70)71)11-12-34-16-20-38(28-48(34)90(75,76)77)67-62-44-30-50(92(81,82)83)40-6-2-4-8-42(40)52(44)64-67/h1-20,25-30,68H,21-24H2,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,56,57,58,59,60)
InChIKeyLKJXPWAJGQTKIP-UHFFFAOYSA-N
XLogP7.97
TPSA447.16 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001367.41
LogP ≤ 57.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid with MolForge

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Related Compounds

Hexasodium 2,2'-[[6-morpholino-1,3,5-triazine-2,4-diyl]bis[imino(2-sulphonato-4,1-phenylene)vinylene(3-sulphonato-4,1-phenylene)]]bis[2H-naphtho[1,2-d]triazole-5-sulphonate]
CID 44153645
2-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[(E)-2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 44153646
CID 170840530
CID 170840530
Hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate
CID 58589969
Trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 58718718
Hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 58743529
5-[[4-Morpholin-4-yl-6-[4-[2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 58743530
Trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate
CID 58759144
trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 59854343
5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 59854344
5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89221179
2-[4-[2-[4-[[4-Morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate
CID 89380554

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid?
The IUPAC name of 2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid (CID 58589970) is 2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid.
What is the SMILES notation for 2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid?
The canonical SMILES for 2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid is O=S(=O)(O)c1cc(Nc2nc(Nc3ccc(C=Cc4ccc(-n5nc6cc(S(=O)(=O)O)c7ccccc7c6n5)cc4S(=O)(=O)O)c(SOOO)c3)nc(N3CCOCC3)n2)ccc1C=Cc1ccc(-n2nc3cc(S(=O)(=O)O)c4ccccc4c3n2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid?
The InChIKey is LKJXPWAJGQTKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N12O19S6/c68-85-86-87-45-25-35(17-13-31(45)9-10-33-15-19-37(27-47(33)89(72,73)74)66-61-43-29-49(91(78,79)80)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-84-24-22-65)57-36-18-14-32(46(26-36)88(69,70)71)11-12-34-16-20-38(28-48(34)90(75,76)77)67-62-44-30-50(92(81,82)83)40-6-2-4-8-42(40)52(44)64-67/h1-20,25-30,68H,21-24H2,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,56,57,58,59,60).
What are the key properties of 2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid?
2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid has a molecular weight of 1367.41 g/mol, XLogP of 7.97, 19 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid is sourced from PubChem (CID 58589970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).