4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline

C40H52N4S2+2 — CID 76595618

IUPAC4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline
SMILESCC[n+]1ccccc1C=Cc1ccc(N(C)CCCCSSCCCCN(C)c2ccc(C=Cc3cccc[n+]3CC)cc2)cc1
InChIInChI=1S/C40H52N4S2/c1-5-43-31-9-7-15-39(43)27-21-35-17-23-37(24-18-35)41(3)29-11-13-33-45-46-34-14-12-30-42(4)38-25-19-36(20-26-38)22-28-40-16-8-10-32-44(40)6-2/h7-10,15-28,31-32H,5-6,11-14,29-30,33-34H2,1-4H3/q+2
InChIKeyFZTUXECCOMPDDM-UHFFFAOYSA-N
MW653.02 g/mol
LogP9.16
Rot. Bonds19

About 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline

4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline (PubChem CID 76595618) has the molecular formula C40H52N4S2+2 and a molecular weight of 653.02 g/mol. Its IUPAC name is 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline.

Molecular Properties

Compound Name4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline
PubChem CID76595618
Molecular FormulaC40H52N4S2+2
Molecular Weight653.02 g/mol
Exact Mass652.36
IUPAC Name4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline
SMILESCC[n+]1ccccc1C=Cc1ccc(N(C)CCCCSSCCCCN(C)c2ccc(C=Cc3cccc[n+]3CC)cc2)cc1
InChIInChI=1S/C40H52N4S2/c1-5-43-31-9-7-15-39(43)27-21-35-17-23-37(24-18-35)41(3)29-11-13-33-45-46-34-14-12-30-42(4)38-25-19-36(20-26-38)22-28-40-16-8-10-32-44(40)6-2/h7-10,15-28,31-32H,5-6,11-14,29-30,33-34H2,1-4H3/q+2
InChIKeyFZTUXECCOMPDDM-UHFFFAOYSA-N
XLogP9.16
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.02
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline?
The IUPAC name of 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline (CID 76595618) is 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline.
What is the SMILES notation for 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline?
The canonical SMILES for 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline is CC[n+]1ccccc1C=Cc1ccc(N(C)CCCCSSCCCCN(C)c2ccc(C=Cc3cccc[n+]3CC)cc2)cc1.
What is the InChIKey of 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline?
The InChIKey is FZTUXECCOMPDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4S2/c1-5-43-31-9-7-15-39(43)27-21-35-17-23-37(24-18-35)41(3)29-11-13-33-45-46-34-14-12-30-42(4)38-25-19-36(20-26-38)22-28-40-16-8-10-32-44(40)6-2/h7-10,15-28,31-32H,5-6,11-14,29-30,33-34H2,1-4H3/q+2.
What are the key properties of 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline?
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline has a molecular weight of 653.02 g/mol, XLogP of 9.16, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline is sourced from PubChem (CID 76595618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).