2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid

C52H71N15O6S — CID 159166099

IUPAC2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid
SMILESCNCCNCCNCCNCCNCCNc1nc(Cc2ccc(/C=C/c3ccc(Cc4nc(NCCCOCCOCCO)nc(Nc5ccccc5)n4)cc3)c(S(=O)(=O)O)c2)nc(Nc2ccccc2)n1
InChIInChI=1S/C52H71N15O6S/c1-53-22-23-54-24-25-55-26-27-56-28-29-57-30-31-59-50-63-48(65-52(67-50)61-45-11-6-3-7-12-45)39-42-18-20-43(46(37-42)74(69,70)71)19-17-40-13-15-41(16-14-40)38-47-62-49(58-21-8-33-72-35-36-73-34-32-68)66-51(64-47)60-44-9-4-2-5-10-44/h2-7,9-20,37,53-57,68H,8,21-36,38-39H2,1H3,(H,69,70,71)(H2,58,60,62,64,66)(H2,59,61,63,65,67)/b19-17+
InChIKeyFTSFDWONEYHLER-HTXNQAPBSA-N
MW1034.31 g/mol
LogP3.96
Rot. Bonds37

About 2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid

2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid (PubChem CID 159166099) has the molecular formula C52H71N15O6S and a molecular weight of 1034.31 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid
PubChem CID159166099
Molecular FormulaC52H71N15O6S
Molecular Weight1034.31 g/mol
Exact Mass1033.54
IUPAC Name2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid
SMILESCNCCNCCNCCNCCNCCNc1nc(Cc2ccc(/C=C/c3ccc(Cc4nc(NCCCOCCOCCO)nc(Nc5ccccc5)n4)cc3)c(S(=O)(=O)O)c2)nc(Nc2ccccc2)n1
InChIInChI=1S/C52H71N15O6S/c1-53-22-23-54-24-25-55-26-27-56-28-29-57-30-31-59-50-63-48(65-52(67-50)61-45-11-6-3-7-12-45)39-42-18-20-43(46(37-42)74(69,70)71)19-17-40-13-15-41(16-14-40)38-47-62-49(58-21-8-33-72-35-36-73-34-32-68)66-51(64-47)60-44-9-4-2-5-10-44/h2-7,9-20,37,53-57,68H,8,21-36,38-39H2,1H3,(H,69,70,71)(H2,58,60,62,64,66)(H2,59,61,63,65,67)/b19-17+
InChIKeyFTSFDWONEYHLER-HTXNQAPBSA-N
XLogP3.96
TPSA278.67 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.31
LogP ≤ 53.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid with MolForge

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Related Compounds

sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate
CID 58520709
2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 157484227
2-[(E)-2-[4-[[4-anilino-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-benzyl-6-[2-(2-fluoropropanoylamino)ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid
CID 158687790
C.I. Fluorescent Brightener 85
CID 166600387
4-[[4-[4-[(E)-2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]methyl]benzoic acid
CID 157135060
5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 88909001
2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 158282515
2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
CID 58308976
5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 21365574
5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 58912179
[5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite
CID 58520712
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid (CID 159166099) is 2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid is CNCCNCCNCCNCCNCCNc1nc(Cc2ccc(/C=C/c3ccc(Cc4nc(NCCCOCCOCCO)nc(Nc5ccccc5)n4)cc3)c(S(=O)(=O)O)c2)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid?
The InChIKey is FTSFDWONEYHLER-HTXNQAPBSA-N. The full InChI is InChI=1S/C52H71N15O6S/c1-53-22-23-54-24-25-55-26-27-56-28-29-57-30-31-59-50-63-48(65-52(67-50)61-45-11-6-3-7-12-45)39-42-18-20-43(46(37-42)74(69,70)71)19-17-40-13-15-41(16-14-40)38-47-62-49(58-21-8-33-72-35-36-73-34-32-68)66-51(64-47)60-44-9-4-2-5-10-44/h2-7,9-20,37,53-57,68H,8,21-36,38-39H2,1H3,(H,69,70,71)(H2,58,60,62,64,66)(H2,59,61,63,65,67)/b19-17+.
What are the key properties of 2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid?
2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid has a molecular weight of 1034.31 g/mol, XLogP of 3.96, 37 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]-5-[[4-anilino-6-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 159166099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).