benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride

C17H26ClNO2 — CID 3016458

IUPACbenzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
SMILESC=C(C)C(=O)OCC[N+](CC)(CC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C17H26NO2.ClH/c1-5-18(6-2,12-13-20-17(19)15(3)4)14-16-10-8-7-9-11-16;/h7-11H,3,5-6,12-14H2,1-2,4H3;1H/q+1;/p-1
InChIKeySWOABGONEVOQBC-UHFFFAOYSA-M
MW311.85 g/mol
LogP0.17
Rot. Bonds8

About benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride

benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride (PubChem CID 3016458) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
PubChem CID3016458
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Namebenzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
SMILESC=C(C)C(=O)OCC[N+](CC)(CC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C17H26NO2.ClH/c1-5-18(6-2,12-13-20-17(19)15(3)4)14-16-10-8-7-9-11-16;/h7-11H,3,5-6,12-14H2,1-2,4H3;1H/q+1;/p-1
InChIKeySWOABGONEVOQBC-UHFFFAOYSA-M
XLogP0.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride?
The IUPAC name of benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride (CID 3016458) is benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride.
What is the SMILES notation for benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride?
The canonical SMILES for benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride is C=C(C)C(=O)OCC[N+](CC)(CC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride?
The InChIKey is SWOABGONEVOQBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26NO2.ClH/c1-5-18(6-2,12-13-20-17(19)15(3)4)14-16-10-8-7-9-11-16;/h7-11H,3,5-6,12-14H2,1-2,4H3;1H/q+1;/p-1.
What are the key properties of benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride?
benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride has a molecular weight of 311.85 g/mol, XLogP of 0.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride is sourced from PubChem (CID 3016458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).