[5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid

C42H48N12O10S2 — CID 90295863

IUPAC[5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid
SMILESCOS(=O)(=O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1CS(=O)(=O)O
InChIInChI=1S/C42H48N12O10S2/c1-64-66(62,63)36-27-35(46-40-48-38(44-33-10-6-3-7-11-33)50-42(52-40)54(20-24-57)21-25-58)17-15-30(36)13-12-29-14-16-34(26-31(29)28-65(59,60)61)45-39-47-37(43-32-8-4-2-5-9-32)49-41(51-39)53(18-22-55)19-23-56/h2-17,26-27,55-58H,18-25,28H2,1H3,(H,59,60,61)(H2,43,45,47,49,51)(H2,44,46,48,50,52)/b13-12+
InChIKeyXFPPTHBWGPRNKS-OUKQBFOZSA-N
MW945.05 g/mol
LogP3.51
Rot. Bonds24

About [5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid

[5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid (PubChem CID 90295863) has the molecular formula C42H48N12O10S2 and a molecular weight of 945.05 g/mol. Its IUPAC name is [5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid
PubChem CID90295863
Molecular FormulaC42H48N12O10S2
Molecular Weight945.05 g/mol
Exact Mass944.31
IUPAC Name[5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid
SMILESCOS(=O)(=O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1CS(=O)(=O)O
InChIInChI=1S/C42H48N12O10S2/c1-64-66(62,63)36-27-35(46-40-48-38(44-33-10-6-3-7-11-33)50-42(52-40)54(20-24-57)21-25-58)17-15-30(36)13-12-29-14-16-34(26-31(29)28-65(59,60)61)45-39-47-37(43-32-8-4-2-5-9-32)49-41(51-39)53(18-22-55)19-23-56/h2-17,26-27,55-58H,18-25,28H2,1H3,(H,59,60,61)(H2,43,45,47,49,51)(H2,44,46,48,50,52)/b13-12+
InChIKeyXFPPTHBWGPRNKS-OUKQBFOZSA-N
XLogP3.51
TPSA310.60 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.05
LogP ≤ 53.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid?
The IUPAC name of [5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid (CID 90295863) is [5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid.
What is the SMILES notation for [5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid?
The canonical SMILES for [5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid is COS(=O)(=O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1CS(=O)(=O)O.
What is the InChIKey of [5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid?
The InChIKey is XFPPTHBWGPRNKS-OUKQBFOZSA-N. The full InChI is InChI=1S/C42H48N12O10S2/c1-64-66(62,63)36-27-35(46-40-48-38(44-33-10-6-3-7-11-33)50-42(52-40)54(20-24-57)21-25-58)17-15-30(36)13-12-29-14-16-34(26-31(29)28-65(59,60)61)45-39-47-37(43-32-8-4-2-5-9-32)49-41(51-39)53(18-22-55)19-23-56/h2-17,26-27,55-58H,18-25,28H2,1H3,(H,59,60,61)(H2,43,45,47,49,51)(H2,44,46,48,50,52)/b13-12+.
What are the key properties of [5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid?
[5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid has a molecular weight of 945.05 g/mol, XLogP of 3.51, 24 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-methoxysulfonylphenyl]ethenyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 90295863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).