N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline

C38H49N4S2+ — CID 90435863

IUPACN-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline
SMILESCCN1CC=C(/C=C/c2ccccc2N(C)CCSSCCN(C)c2ccccc2/C=C/c2cc[n+](CC)c(C)c2)C=C1C
InChIInChI=1S/C38H49N4S2/c1-7-41-23-21-33(29-31(41)3)17-19-35-13-9-11-15-37(35)39(5)25-27-43-44-28-26-40(6)38-16-12-10-14-36(38)20-18-34-22-24-42(8-2)32(4)30-34/h9-23,29-30H,7-8,24-28H2,1-6H3/q+1/b20-18+
InChIKeyZPHHCYBBUJBBMC-CZIZESTLSA-N
MW625.97 g/mol
LogP8.61
Rot. Bonds15

About N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline

N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline (PubChem CID 90435863) has the molecular formula C38H49N4S2+ and a molecular weight of 625.97 g/mol. Its IUPAC name is N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline.

Molecular Properties

Compound NameN-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline
PubChem CID90435863
Molecular FormulaC38H49N4S2+
Molecular Weight625.97 g/mol
Exact Mass625.34
IUPAC NameN-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline
SMILESCCN1CC=C(/C=C/c2ccccc2N(C)CCSSCCN(C)c2ccccc2/C=C/c2cc[n+](CC)c(C)c2)C=C1C
InChIInChI=1S/C38H49N4S2/c1-7-41-23-21-33(29-31(41)3)17-19-35-13-9-11-15-37(35)39(5)25-27-43-44-28-26-40(6)38-16-12-10-14-36(38)20-18-34-22-24-42(8-2)32(4)30-34/h9-23,29-30H,7-8,24-28H2,1-6H3/q+1/b20-18+
InChIKeyZPHHCYBBUJBBMC-CZIZESTLSA-N
XLogP8.61
TPSA13.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.97
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline?
The IUPAC name of N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline (CID 90435863) is N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline.
What is the SMILES notation for N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline?
The canonical SMILES for N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline is CCN1CC=C(/C=C/c2ccccc2N(C)CCSSCCN(C)c2ccccc2/C=C/c2cc[n+](CC)c(C)c2)C=C1C.
What is the InChIKey of N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline?
The InChIKey is ZPHHCYBBUJBBMC-CZIZESTLSA-N. The full InChI is InChI=1S/C38H49N4S2/c1-7-41-23-21-33(29-31(41)3)17-19-35-13-9-11-15-37(35)39(5)25-27-43-44-28-26-40(6)38-16-12-10-14-36(38)20-18-34-22-24-42(8-2)32(4)30-34/h9-23,29-30H,7-8,24-28H2,1-6H3/q+1/b20-18+.
What are the key properties of N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline?
N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline has a molecular weight of 625.97 g/mol, XLogP of 8.61, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline is sourced from PubChem (CID 90435863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).