S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate

C24H33N2O4S+ — CID 123246554

IUPACS-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate
SMILESCOc1cc(C=Cc2cccc[n+]2CCCCCSC(=O)N(C)C)cc(OC)c1OC
InChIInChI=1S/C24H33N2O4S/c1-25(2)24(27)31-16-10-6-8-14-26-15-9-7-11-20(26)13-12-19-17-21(28-3)23(30-5)22(18-19)29-4/h7,9,11-13,15,17-18H,6,8,10,14,16H2,1-5H3/q+1
InChIKeyZFGMAYVMKQQRLS-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.76
Rot. Bonds11

About S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate

S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate (PubChem CID 123246554) has the molecular formula C24H33N2O4S+ and a molecular weight of 445.61 g/mol. Its IUPAC name is S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate
PubChem CID123246554
Molecular FormulaC24H33N2O4S+
Molecular Weight445.61 g/mol
Exact Mass445.22
IUPAC NameS-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate
SMILESCOc1cc(C=Cc2cccc[n+]2CCCCCSC(=O)N(C)C)cc(OC)c1OC
InChIInChI=1S/C24H33N2O4S/c1-25(2)24(27)31-16-10-6-8-14-26-15-9-7-11-20(26)13-12-19-17-21(28-3)23(30-5)22(18-19)29-4/h7,9,11-13,15,17-18H,6,8,10,14,16H2,1-5H3/q+1
InChIKeyZFGMAYVMKQQRLS-UHFFFAOYSA-N
XLogP4.76
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
CID 123384905
S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
CID 138638193
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium
CID 5105203
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide
CID 45049537
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium
CID 90435882
4-[2-[(E)-2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[[7-[2-[(E)-2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-4-oxoheptyl]disulfanyl]ethyl]butanamide dichloride
CID 158913614
1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide
CID 53396732
4-[(E)-2-[2-[2-[4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]ethyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 89457613
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 69302242

Frequently Asked Questions

What is the IUPAC name of S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate (CID 123246554) is S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate is COc1cc(C=Cc2cccc[n+]2CCCCCSC(=O)N(C)C)cc(OC)c1OC.
What is the InChIKey of S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate?
The InChIKey is ZFGMAYVMKQQRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N2O4S/c1-25(2)24(27)31-16-10-6-8-14-26-15-9-7-11-20(26)13-12-19-17-21(28-3)23(30-5)22(18-19)29-4/h7,9,11-13,15,17-18H,6,8,10,14,16H2,1-5H3/q+1.
What are the key properties of S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate?
S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate has a molecular weight of 445.61 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 123246554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).