2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol

C40H52N4O2S2+2 — CID 76595491

IUPAC2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol
SMILESCCN(CCO)c1ccc(C=Cc2cc[n+](CCSSCC[n+]3ccc(C=Cc4ccc(N(CC)CCO)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C40H52N4O2S2/c1-5-43(23-27-45)39-13-11-37(33(3)31-39)9-7-35-15-19-41(20-16-35)25-29-47-48-30-26-42-21-17-36(18-22-42)8-10-38-12-14-40(32-34(38)4)44(6-2)24-28-46/h7-22,31-32,45-46H,5-6,23-30H2,1-4H3/q+2
InChIKeyUACLXSRZMKRQIP-UHFFFAOYSA-N
MW685.02 g/mol
LogP6.94
Rot. Bonds19

About 2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol

2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol (PubChem CID 76595491) has the molecular formula C40H52N4O2S2+2 and a molecular weight of 685.02 g/mol. Its IUPAC name is 2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol.

Molecular Properties

Compound Name2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol
PubChem CID76595491
Molecular FormulaC40H52N4O2S2+2
Molecular Weight685.02 g/mol
Exact Mass684.35
IUPAC Name2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol
SMILESCCN(CCO)c1ccc(C=Cc2cc[n+](CCSSCC[n+]3ccc(C=Cc4ccc(N(CC)CCO)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C40H52N4O2S2/c1-5-43(23-27-45)39-13-11-37(33(3)31-39)9-7-35-15-19-41(20-16-35)25-29-47-48-30-26-42-21-17-36(18-22-42)8-10-38-12-14-40(32-34(38)4)44(6-2)24-28-46/h7-22,31-32,45-46H,5-6,23-30H2,1-4H3/q+2
InChIKeyUACLXSRZMKRQIP-UHFFFAOYSA-N
XLogP6.94
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.02
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol?
The IUPAC name of 2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol (CID 76595491) is 2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol.
What is the SMILES notation for 2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol?
The canonical SMILES for 2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol is CCN(CCO)c1ccc(C=Cc2cc[n+](CCSSCC[n+]3ccc(C=Cc4ccc(N(CC)CCO)cc4C)cc3)cc2)c(C)c1.
What is the InChIKey of 2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol?
The InChIKey is UACLXSRZMKRQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O2S2/c1-5-43(23-27-45)39-13-11-37(33(3)31-39)9-7-35-15-19-41(20-16-35)25-29-47-48-30-26-42-21-17-36(18-22-42)8-10-38-12-14-40(32-34(38)4)44(6-2)24-28-46/h7-22,31-32,45-46H,5-6,23-30H2,1-4H3/q+2.
What are the key properties of 2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol?
2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol has a molecular weight of 685.02 g/mol, XLogP of 6.94, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[2-[1-[2-[2-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol is sourced from PubChem (CID 76595491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).