2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium

C16H28NO2+ — CID 166995232

IUPAC2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium
SMILESCC[N+](CC)(CC)CC(C)OC(=O)C1=CC=CCC1
InChIInChI=1S/C16H28NO2/c1-5-17(6-2,7-3)13-14(4)19-16(18)15-11-9-8-10-12-15/h8-9,11,14H,5-7,10,12-13H2,1-4H3/q+1
InChIKeyAANQEUQIESOBGY-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.07
Rot. Bonds7

About 2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium

2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium (PubChem CID 166995232) has the molecular formula C16H28NO2+ and a molecular weight of 266.40 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium.

Molecular Properties

Compound Name2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium
PubChem CID166995232
Molecular FormulaC16H28NO2+
Molecular Weight266.40 g/mol
Exact Mass266.21
IUPAC Name2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium
SMILESCC[N+](CC)(CC)CC(C)OC(=O)C1=CC=CCC1
InChIInChI=1S/C16H28NO2/c1-5-17(6-2,7-3)13-14(4)19-16(18)15-11-9-8-10-12-15/h8-9,11,14H,5-7,10,12-13H2,1-4H3/q+1
InChIKeyAANQEUQIESOBGY-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate
CID 162592283
amino cyclohexa-1,3-diene-1-carboxylate
CID 163575650
2-benzoyloxypropyl-diethyl-propylazanium
CID 153475716
cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate
CID 118054583
cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride
CID 67301539
carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron
CID 11043549
methyl (1E,3E)-cyclotetradeca-1,3-diene-1-carboxylate
CID 10988724
S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate
CID 15369277
cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane
CID 142848722
N-(1-cyclohexa-1,3-dien-1-yl-2-iminoethenyl)-2-methylpropan-1-amine
CID 176522672
1-cyclohexa-1,3-dien-1-ylpropan-2-ol
CID 14937169
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium?
The IUPAC name of 2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium (CID 166995232) is 2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium.
What is the SMILES notation for 2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium?
The canonical SMILES for 2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium is CC[N+](CC)(CC)CC(C)OC(=O)C1=CC=CCC1.
What is the InChIKey of 2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium?
The InChIKey is AANQEUQIESOBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28NO2/c1-5-17(6-2,7-3)13-14(4)19-16(18)15-11-9-8-10-12-15/h8-9,11,14H,5-7,10,12-13H2,1-4H3/q+1.
What are the key properties of 2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium?
2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium has a molecular weight of 266.40 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium is sourced from PubChem (CID 166995232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).