2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium

C38H47N4S2+ — CID 140586789

IUPAC2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
SMILESC1=CCN(CCSSCC[n+]2ccccc2/C=C/C2=CC=C(N3CCCC3)CC2)C(/C=C/c2ccc(N3CCCC3)cc2)=C1
InChIInChI=1S/C38H47N4S2/c1-3-23-41(35(9-1)17-11-33-13-19-37(20-14-33)39-25-5-6-26-39)29-31-43-44-32-30-42-24-4-2-10-36(42)18-12-34-15-21-38(22-16-34)40-27-7-8-28-40/h1-4,9-15,17-21,24H,5-8,16,22-23,25-32H2/q+1/b17-11+
InChIKeyDIEPHCIYDYXSGM-GZTJUZNOSA-N
MW623.96 g/mol
LogP8.14
Rot. Bonds13

About 2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium

2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium (PubChem CID 140586789) has the molecular formula C38H47N4S2+ and a molecular weight of 623.96 g/mol. Its IUPAC name is 2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium.

Molecular Properties

Compound Name2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
PubChem CID140586789
Molecular FormulaC38H47N4S2+
Molecular Weight623.96 g/mol
Exact Mass623.32
IUPAC Name2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
SMILESC1=CCN(CCSSCC[n+]2ccccc2/C=C/C2=CC=C(N3CCCC3)CC2)C(/C=C/c2ccc(N3CCCC3)cc2)=C1
InChIInChI=1S/C38H47N4S2/c1-3-23-41(35(9-1)17-11-33-13-19-37(20-14-33)39-25-5-6-26-39)29-31-43-44-32-30-42-24-4-2-10-36(42)18-12-34-15-21-38(22-16-34)40-27-7-8-28-40/h1-4,9-15,17-21,24H,5-8,16,22-23,25-32H2/q+1/b17-11+
InChIKeyDIEPHCIYDYXSGM-GZTJUZNOSA-N
XLogP8.14
TPSA13.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.96
LogP ≤ 58.14
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'}

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Related Compounds

1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide
CID 70455196
4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline
CID 143547033
2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 140586791
4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine
CID 140586803
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
1-methyl-4-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 71447202
1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 91995316
1-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-4-[2-[2-[4-[4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]piperazin-1-yl]ethyldisulfanyl]ethyl]piperazine
CID 88591541
N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 140586741
3-(4-piperidin-1-ylphenyl)prop-2-en-1-ol
CID 169454389
6-[1-methyl-4-[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]hexane-1-thiol
CID 88937018
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-[3-[3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]propyldisulfanyl]propyl]pyridin-1-ium
CID 89149814

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
The IUPAC name of 2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium (CID 140586789) is 2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium.
What is the SMILES notation for 2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
The canonical SMILES for 2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium is C1=CCN(CCSSCC[n+]2ccccc2/C=C/C2=CC=C(N3CCCC3)CC2)C(/C=C/c2ccc(N3CCCC3)cc2)=C1.
What is the InChIKey of 2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
The InChIKey is DIEPHCIYDYXSGM-GZTJUZNOSA-N. The full InChI is InChI=1S/C38H47N4S2/c1-3-23-41(35(9-1)17-11-33-13-19-37(20-14-33)39-25-5-6-26-39)29-31-43-44-32-30-42-24-4-2-10-36(42)18-12-34-15-21-38(22-16-34)40-27-7-8-28-40/h1-4,9-15,17-21,24H,5-8,16,22-23,25-32H2/q+1/b17-11+.
What are the key properties of 2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium has a molecular weight of 623.96 g/mol, XLogP of 8.14, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)ethenyl]-1-[2-[2-[6-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium is sourced from PubChem (CID 140586789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).