S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate

C23H30NO4S+ — CID 138638193

IUPACS-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
SMILESCOc1cc(/C=C/c2cc[n+](CCCCCCSC(C)=O)cc2)cc(OC)c1O
InChIInChI=1S/C23H29NO4S/c1-18(25)29-15-7-5-4-6-12-24-13-10-19(11-14-24)8-9-20-16-21(27-2)23(26)22(17-20)28-3/h8-11,13-14,16-17H,4-7,12,15H2,1-3H3/p+1
InChIKeyBCSJKWLOXFAWKF-UHFFFAOYSA-O
MW416.56 g/mol
LogP4.71
Rot. Bonds11

About S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate

S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate (PubChem CID 138638193) has the molecular formula C23H30NO4S+ and a molecular weight of 416.56 g/mol. Its IUPAC name is S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
PubChem CID138638193
Molecular FormulaC23H30NO4S+
Molecular Weight416.56 g/mol
Exact Mass416.19
IUPAC NameS-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
SMILESCOc1cc(/C=C/c2cc[n+](CCCCCCSC(C)=O)cc2)cc(OC)c1O
InChIInChI=1S/C23H29NO4S/c1-18(25)29-15-7-5-4-6-12-24-13-10-19(11-14-24)8-9-20-16-21(27-2)23(26)22(17-20)28-3/h8-11,13-14,16-17H,4-7,12,15H2,1-3H3/p+1
InChIKeyBCSJKWLOXFAWKF-UHFFFAOYSA-O
XLogP4.71
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
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

S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
CID 123384905
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
N-[2-[2-[4-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]-4-[4-[2-(3-methoxy-4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide
CID 123518104
S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate
CID 123246554
5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride
CID 82026368
4-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[[7-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-4-oxoheptyl]disulfanyl]ethyl]butanamide
CID 158214362
4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1-[4-[4-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]butyl]pyridin-1-ium
CID 89327952
2,6-dimethoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenol
CID 101267278
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 71593856
[4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate
CID 67809967

Frequently Asked Questions

What is the IUPAC name of S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate?
The IUPAC name of S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate (CID 138638193) is S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate.
What is the SMILES notation for S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate?
The canonical SMILES for S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate is COc1cc(/C=C/c2cc[n+](CCCCCCSC(C)=O)cc2)cc(OC)c1O.
What is the InChIKey of S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate?
The InChIKey is BCSJKWLOXFAWKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29NO4S/c1-18(25)29-15-7-5-4-6-12-24-13-10-19(11-14-24)8-9-20-16-21(27-2)23(26)22(17-20)28-3/h8-11,13-14,16-17H,4-7,12,15H2,1-3H3/p+1.
What are the key properties of S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate?
S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate has a molecular weight of 416.56 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate is sourced from PubChem (CID 138638193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).