2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

C39H50N4O4S2+2 — CID 129060567

IUPAC2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESCc1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)[n+](CCSSCC[n+]2ccccc2/C=C/c2ccc(N(CCO)CCO)cc2)c1
InChIInChI=1S/C39H50N4O4S2/c1-33-5-12-39(18-11-35-9-16-38(17-10-35)42(22-28-46)23-29-47)43(32-33)25-31-49-48-30-24-40-19-3-2-4-36(40)13-6-34-7-14-37(15-8-34)41(20-26-44)21-27-45/h2-19,32,44-47H,20-31H2,1H3/q+2
InChIKeyLEXAZNWNWKCNRE-UHFFFAOYSA-N
MW702.99 g/mol
LogP4.57
Rot. Bonds21

About 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 129060567) has the molecular formula C39H50N4O4S2+2 and a molecular weight of 702.99 g/mol. Its IUPAC name is 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID129060567
Molecular FormulaC39H50N4O4S2+2
Molecular Weight702.99 g/mol
Exact Mass702.33
IUPAC Name2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESCc1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)[n+](CCSSCC[n+]2ccccc2/C=C/c2ccc(N(CCO)CCO)cc2)c1
InChIInChI=1S/C39H50N4O4S2/c1-33-5-12-39(18-11-35-9-16-38(17-10-35)42(22-28-46)23-29-47)43(32-33)25-31-49-48-30-24-40-19-3-2-4-36(40)13-6-34-7-14-37(15-8-34)41(20-26-44)21-27-45/h2-19,32,44-47H,20-31H2,1H3/q+2
InChIKeyLEXAZNWNWKCNRE-UHFFFAOYSA-N
XLogP4.57
TPSA95.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.99
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 129060567) is 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol is Cc1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)[n+](CCSSCC[n+]2ccccc2/C=C/c2ccc(N(CCO)CCO)cc2)c1.
What is the InChIKey of 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is LEXAZNWNWKCNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O4S2/c1-33-5-12-39(18-11-35-9-16-38(17-10-35)42(22-28-46)23-29-47)43(32-33)25-31-49-48-30-24-40-19-3-2-4-36(40)13-6-34-7-14-37(15-8-34)41(20-26-44)21-27-45/h2-19,32,44-47H,20-31H2,1H3/q+2.
What are the key properties of 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 702.99 g/mol, XLogP of 4.57, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-5-methylpyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 129060567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).