2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride

C16H25ClNO5+ — CID 131668344

IUPAC2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride
SMILES[Cl-].[H]/[O+]=C(\C=Cc1cc(OC)c(O)c(OC)c1)OCC[N+](C)(C)C
InChIInChI=1S/C16H23NO5.ClH/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;/h6-7,10-11H,8-9H2,1-5H3;1H/p+1
InChIKeyXKMPOGBKXGSVAO-UHFFFAOYSA-O
MW346.83 g/mol
LogP-1.35
Rot. Bonds7

About 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride

2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride (PubChem CID 131668344) has the molecular formula C16H25ClNO5+ and a molecular weight of 346.83 g/mol. Its IUPAC name is 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride
PubChem CID131668344
Molecular FormulaC16H25ClNO5+
Molecular Weight346.83 g/mol
Exact Mass346.14
IUPAC Name2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride
SMILES[Cl-].[H]/[O+]=C(\C=Cc1cc(OC)c(O)c(OC)c1)OCC[N+](C)(C)C
InChIInChI=1S/C16H23NO5.ClH/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;/h6-7,10-11H,8-9H2,1-5H3;1H/p+1
InChIKeyXKMPOGBKXGSVAO-UHFFFAOYSA-O
XLogP-1.35
TPSA69.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.83
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium
CID 176756027
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium
CID 54470093
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride
CID 141424017
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
2-(2-bromoethoxy)-6-methoxy-4-prop-1-enylphenol
CID 162516156
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ene-1,1-diol
CID 57041223
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ene-1,1-diol
CID 155216963

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride?
The IUPAC name of 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride (CID 131668344) is 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride?
The canonical SMILES for 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride is [Cl-].[H]/[O+]=C(\C=Cc1cc(OC)c(O)c(OC)c1)OCC[N+](C)(C)C.
What is the InChIKey of 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride?
The InChIKey is XKMPOGBKXGSVAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO5.ClH/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;/h6-7,10-11H,8-9H2,1-5H3;1H/p+1.
What are the key properties of 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride?
2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride has a molecular weight of 346.83 g/mol, XLogP of -1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride is sourced from PubChem (CID 131668344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).