benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride

C20H32ClNO2 — CID 87839799

IUPACbenzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride
SMILESC=C(C)C(=O)OCCC[N+](CCC)(CCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C20H32NO2.ClH/c1-5-13-21(14-6-2,17-19-11-8-7-9-12-19)15-10-16-23-20(22)18(3)4;/h7-9,11-12H,3,5-6,10,13-17H2,1-2,4H3;1H/q+1;/p-1
InChIKeyNMFGARDTLDUJRE-UHFFFAOYSA-M
MW353.93 g/mol
LogP1.34
Rot. Bonds11

About benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride

benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride (PubChem CID 87839799) has the molecular formula C20H32ClNO2 and a molecular weight of 353.93 g/mol. Its IUPAC name is benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride.

Molecular Properties

Compound Namebenzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride
PubChem CID87839799
Molecular FormulaC20H32ClNO2
Molecular Weight353.93 g/mol
Exact Mass353.21
IUPAC Namebenzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride
SMILESC=C(C)C(=O)OCCC[N+](CCC)(CCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C20H32NO2.ClH/c1-5-13-21(14-6-2,17-19-11-8-7-9-12-19)15-10-16-23-20(22)18(3)4;/h7-9,11-12H,3,5-6,10,13-17H2,1-2,4H3;1H/q+1;/p-1
InChIKeyNMFGARDTLDUJRE-UHFFFAOYSA-M
XLogP1.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.93
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride
CID 87837686
benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium
CID 139823019
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
benzyl 2-methylprop-2-enoate;butane
CID 174907722
butyl-ethyl-(2-phenylmethoxyethyl)-propylazanium;ethyl-(2-phenylmethoxyethyl)-dipropylazanium;triethyl-[2-(2-phenylethoxy)ethyl]azanium;triethyl(2-phenylmethoxyethyl)azanium;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;trimethyl-[2-(2-phenylethoxy)ethyl]azanium;trimethyl(2-phenylmethoxyethyl)azanium
CID 163980733
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
(4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 3023415
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride
CID 87536903
benzene;pentyl 2-methylprop-2-enoate
CID 174465726

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride?
The IUPAC name of benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride (CID 87839799) is benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride.
What is the SMILES notation for benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride?
The canonical SMILES for benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride is C=C(C)C(=O)OCCC[N+](CCC)(CCC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride?
The InChIKey is NMFGARDTLDUJRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32NO2.ClH/c1-5-13-21(14-6-2,17-19-11-8-7-9-12-19)15-10-16-23-20(22)18(3)4;/h7-9,11-12H,3,5-6,10,13-17H2,1-2,4H3;1H/q+1;/p-1.
What are the key properties of benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride?
benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride has a molecular weight of 353.93 g/mol, XLogP of 1.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride is sourced from PubChem (CID 87839799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).