[(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium

C17H26NO4+ — CID 176756027

IUPAC[(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium
SMILESCOc1cc(/C=C/C(=O)CCC[N+](C)(C)C)cc(OC)c1O
InChIInChI=1S/C17H25NO4/c1-18(2,3)10-6-7-14(19)9-8-13-11-15(21-4)17(20)16(12-13)22-5/h8-9,11-12H,6-7,10H2,1-5H3/p+1
InChIKeyFJDRAHHAPZIEKU-UHFFFAOYSA-O
MW308.40 g/mol
LogP2.48
Rot. Bonds8

About [(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium

[(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium (PubChem CID 176756027) has the molecular formula C17H26NO4+ and a molecular weight of 308.40 g/mol. Its IUPAC name is [(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium
PubChem CID176756027
Molecular FormulaC17H26NO4+
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name[(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium
SMILESCOc1cc(/C=C/C(=O)CCC[N+](C)(C)C)cc(OC)c1O
InChIInChI=1S/C17H25NO4/c1-18(2,3)10-6-7-14(19)9-8-13-11-15(21-4)17(20)16(12-13)22-5/h8-9,11-12H,6-7,10H2,1-5H3/p+1
InChIKeyFJDRAHHAPZIEKU-UHFFFAOYSA-O
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
2-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoniumylideneprop-2-enoxy]ethyl-trimethylazanium chloride
CID 131668344
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
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
(E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 71502335
acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium
CID 54470093

Frequently Asked Questions

What is the IUPAC name of [(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium?
The IUPAC name of [(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium (CID 176756027) is [(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium.
What is the SMILES notation for [(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium?
The canonical SMILES for [(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium is COc1cc(/C=C/C(=O)CCC[N+](C)(C)C)cc(OC)c1O.
What is the InChIKey of [(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium?
The InChIKey is FJDRAHHAPZIEKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO4/c1-18(2,3)10-6-7-14(19)9-8-13-11-15(21-4)17(20)16(12-13)22-5/h8-9,11-12H,6-7,10H2,1-5H3/p+1.
What are the key properties of [(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium?
[(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium has a molecular weight of 308.40 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium is sourced from PubChem (CID 176756027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).