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

C18H28ClNO2 — CID 3022631

IUPACbenzyl-diethyl-[2-(2-methylprop-2-enoyloxy)propyl]azanium chloride
SMILESC=C(C)C(=O)OC(C)C[N+](CC)(CC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C18H28NO2.ClH/c1-6-19(7-2,14-17-11-9-8-10-12-17)13-16(5)21-18(20)15(3)4;/h8-12,16H,3,6-7,13-14H2,1-2,4-5H3;1H/q+1;/p-1
InChIKeyCCCLZKISYVLFLD-UHFFFAOYSA-M
MW325.88 g/mol
LogP0.56
Rot. Bonds8

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

benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)propyl]azanium chloride (PubChem CID 3022631) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)propyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-diethyl-[2-(2-methylprop-2-enoyloxy)propyl]azanium chloride
PubChem CID3022631
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC Namebenzyl-diethyl-[2-(2-methylprop-2-enoyloxy)propyl]azanium chloride
SMILESC=C(C)C(=O)OC(C)C[N+](CC)(CC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C18H28NO2.ClH/c1-6-19(7-2,14-17-11-9-8-10-12-17)13-16(5)21-18(20)15(3)4;/h8-12,16H,3,6-7,13-14H2,1-2,4-5H3;1H/q+1;/p-1
InChIKeyCCCLZKISYVLFLD-UHFFFAOYSA-M
XLogP0.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 50.56
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)propyl]azanium chloride?
The IUPAC name of benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)propyl]azanium chloride (CID 3022631) is benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)propyl]azanium chloride.
What is the SMILES notation for benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)propyl]azanium chloride?
The canonical SMILES for benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)propyl]azanium chloride is C=C(C)C(=O)OC(C)C[N+](CC)(CC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)propyl]azanium chloride?
The InChIKey is CCCLZKISYVLFLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28NO2.ClH/c1-6-19(7-2,14-17-11-9-8-10-12-17)13-16(5)21-18(20)15(3)4;/h8-12,16H,3,6-7,13-14H2,1-2,4-5H3;1H/q+1;/p-1.
What are the key properties of benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)propyl]azanium chloride?
benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)propyl]azanium chloride has a molecular weight of 325.88 g/mol, XLogP of 0.56, 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)propyl]azanium chloride is sourced from PubChem (CID 3022631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).