triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide

C15H30BrNO2 — CID 175252818

IUPACtriethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide
SMILESC=CC(=O)OC(CC)(CCC)[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C15H30NO2.BrH/c1-7-13-15(9-3,18-14(17)8-2)16(10-4,11-5)12-6;/h8H,2,7,9-13H2,1,3-6H3;1H/q+1;/p-1
InChIKeyPPSGNNVIUJJORZ-UHFFFAOYSA-M
MW336.31 g/mol
LogP0.50
Rot. Bonds9

About triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide

triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide (PubChem CID 175252818) has the molecular formula C15H30BrNO2 and a molecular weight of 336.31 g/mol. Its IUPAC name is triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide.

Molecular Properties

Compound Nametriethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide
PubChem CID175252818
Molecular FormulaC15H30BrNO2
Molecular Weight336.31 g/mol
Exact Mass335.15
IUPAC Nametriethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide
SMILESC=CC(=O)OC(CC)(CCC)[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C15H30NO2.BrH/c1-7-13-15(9-3,18-14(17)8-2)16(10-4,11-5)12-6;/h8H,2,7,9-13H2,1,3-6H3;1H/q+1;/p-1
InChIKeyPPSGNNVIUJJORZ-UHFFFAOYSA-M
XLogP0.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

3-methoxyhexan-3-yl prop-2-enoate
CID 118937172
3-methylhexan-3-yl prop-2-enoate
CID 87498844
triethyl(2-prop-2-enoyloxypropan-2-yl)azanium chloride
CID 161382669
4-ethyloctan-4-yl prop-2-enoate
CID 164546411
(3-methyl-2-oxohexan-3-yl) prop-2-enoate
CID 177124679
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070
(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141398047
3-ethylpent-1-en-3-yl prop-2-enoate
CID 135009193
4-carbamoyloctadecan-4-yl prop-2-enoate
CID 87315191
3-carbamoylpentadecan-3-yl prop-2-enoate
CID 141278138
2-ethyl-2-prop-2-enoyloxypropanedioic acid
CID 174894826
2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601

Frequently Asked Questions

What is the IUPAC name of triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide?
The IUPAC name of triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide (CID 175252818) is triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide.
What is the SMILES notation for triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide?
The canonical SMILES for triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide is C=CC(=O)OC(CC)(CCC)[N+](CC)(CC)CC.[Br-].
What is the InChIKey of triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide?
The InChIKey is PPSGNNVIUJJORZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30NO2.BrH/c1-7-13-15(9-3,18-14(17)8-2)16(10-4,11-5)12-6;/h8H,2,7,9-13H2,1,3-6H3;1H/q+1;/p-1.
What are the key properties of triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide?
triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide has a molecular weight of 336.31 g/mol, XLogP of 0.50, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide is sourced from PubChem (CID 175252818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).