[2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium

C15H22NO3+ — CID 3248088

IUPAC[2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium
SMILESCCc1cc2c(cc1C(=O)C[N+](C)(C)C)OCCO2
InChIInChI=1S/C15H22NO3/c1-5-11-8-14-15(19-7-6-18-14)9-12(11)13(17)10-16(2,3)4/h8-9H,5-7,10H2,1-4H3/q+1
InChIKeyZWSRFEVIOWADCO-UHFFFAOYSA-N
MW264.34 g/mol
LogP1.91
Rot. Bonds4

About [2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium

[2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium (PubChem CID 3248088) has the molecular formula C15H22NO3+ and a molecular weight of 264.34 g/mol. Its IUPAC name is [2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium
PubChem CID3248088
Molecular FormulaC15H22NO3+
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name[2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium
SMILESCCc1cc2c(cc1C(=O)C[N+](C)(C)C)OCCO2
InChIInChI=1S/C15H22NO3/c1-5-11-8-14-15(19-7-6-18-14)9-12(11)13(17)10-16(2,3)4/h8-9H,5-7,10H2,1-4H3/q+1
InChIKeyZWSRFEVIOWADCO-UHFFFAOYSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 84687648
1-[7-(2-triethoxysilylethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
CID 101477456
2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117381037
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-ol
CID 117314324
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone
CID 82050861
3-(dimethylamino)-N-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 4622031
N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134707818
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one
CID 63833582
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-chlorophenyl)ethanone
CID 43340567
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117410193

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium (CID 3248088) is [2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium is CCc1cc2c(cc1C(=O)C[N+](C)(C)C)OCCO2.
What is the InChIKey of [2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium?
The InChIKey is ZWSRFEVIOWADCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO3/c1-5-11-8-14-15(19-7-6-18-14)9-12(11)13(17)10-16(2,3)4/h8-9H,5-7,10H2,1-4H3/q+1.
What are the key properties of [2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium?
[2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium has a molecular weight of 264.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 3248088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).