2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium

C41H57N6S2+3 — CID 89165181

IUPAC2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium
SMILESCN(CCSSCC[N+](C)(C)CC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1)CC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C41H57N6S2/c1-42(2)40-16-12-36(13-17-40)8-10-38-20-24-45(25-21-38)29-28-44(5)31-34-48-49-35-33-47(6,7)32-30-46-26-22-39(23-27-46)11-9-37-14-18-41(19-15-37)43(3)4/h8-27H,28-35H2,1-7H3/q+3
InChIKeyNWFPGQGFUWFYKE-UHFFFAOYSA-N
MW698.08 g/mol
LogP6.82
Rot. Bonds19

About 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium

2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium (PubChem CID 89165181) has the molecular formula C41H57N6S2+3 and a molecular weight of 698.08 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium
PubChem CID89165181
Molecular FormulaC41H57N6S2+3
Molecular Weight698.08 g/mol
Exact Mass697.41
IUPAC Name2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium
SMILESCN(CCSSCC[N+](C)(C)CC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1)CC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C41H57N6S2/c1-42(2)40-16-12-36(13-17-40)8-10-38-20-24-45(25-21-38)29-28-44(5)31-34-48-49-35-33-47(6,7)32-30-46-26-22-39(23-27-46)11-9-37-14-18-41(19-15-37)43(3)4/h8-27H,28-35H2,1-7H3/q+3
InChIKeyNWFPGQGFUWFYKE-UHFFFAOYSA-N
XLogP6.82
TPSA17.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.08
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium with MolForge

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Related Compounds

5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
CID 89457598
N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine
CID 58112935
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[3-[3-[4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyldisulfanyl]propyl]-N-methylaniline
CID 76595638
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76595556
2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 76595602

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium?
The IUPAC name of 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium (CID 89165181) is 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium.
What is the SMILES notation for 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium?
The canonical SMILES for 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium is CN(CCSSCC[N+](C)(C)CC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1)CC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium?
The InChIKey is NWFPGQGFUWFYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N6S2/c1-42(2)40-16-12-36(13-17-40)8-10-38-20-24-45(25-21-38)29-28-44(5)31-34-48-49-35-33-47(6,7)32-30-46-26-22-39(23-27-46)11-9-37-14-18-41(19-15-37)43(3)4/h8-27H,28-35H2,1-7H3/q+3.
What are the key properties of 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium?
2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium has a molecular weight of 698.08 g/mol, XLogP of 6.82, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium is sourced from PubChem (CID 89165181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).