benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride

C16H24ClNO2 — CID 3016663

IUPACbenzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride
SMILESC=CC(=O)OCC[N+](CC)(CC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C16H24NO2.ClH/c1-4-16(18)19-13-12-17(5-2,6-3)14-15-10-8-7-9-11-15;/h4,7-11H,1,5-6,12-14H2,2-3H3;1H/q+1;/p-1
InChIKeyRVNBHBGRVZNYOO-UHFFFAOYSA-M
MW297.83 g/mol
LogP-0.22
Rot. Bonds8

About benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride

benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride (PubChem CID 3016663) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride.

Molecular Properties

Compound Namebenzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride
PubChem CID3016663
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Namebenzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride
SMILESC=CC(=O)OCC[N+](CC)(CC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C16H24NO2.ClH/c1-4-16(18)19-13-12-17(5-2,6-3)14-15-10-8-7-9-11-15;/h4,7-11H,1,5-6,12-14H2,2-3H3;1H/q+1;/p-1
InChIKeyRVNBHBGRVZNYOO-UHFFFAOYSA-M
XLogP-0.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 5-0.22
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-prop-2-enoyloxyethyl)azanium chloride?
The IUPAC name of benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride (CID 3016663) is benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride.
What is the SMILES notation for benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride?
The canonical SMILES for benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride is C=CC(=O)OCC[N+](CC)(CC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride?
The InChIKey is RVNBHBGRVZNYOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NO2.ClH/c1-4-16(18)19-13-12-17(5-2,6-3)14-15-10-8-7-9-11-15;/h4,7-11H,1,5-6,12-14H2,2-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride?
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride has a molecular weight of 297.83 g/mol, XLogP of -0.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium chloride is sourced from PubChem (CID 3016663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).