benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium

C21H34NO2+ — CID 139823019

IUPACbenzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium
SMILESC=C(C)C(=O)OCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C21H34NO2/c1-19(2)21(23)24-17-13-8-6-5-7-12-16-22(3,4)18-20-14-10-9-11-15-20/h9-11,14-15H,1,5-8,12-13,16-18H2,2-4H3/q+1
InChIKeyOURLDOYGTJWWLJ-UHFFFAOYSA-N
MW332.51 g/mol
LogP4.72
Rot. Bonds12

About benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium

benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium (PubChem CID 139823019) has the molecular formula C21H34NO2+ and a molecular weight of 332.51 g/mol. Its IUPAC name is benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium
PubChem CID139823019
Molecular FormulaC21H34NO2+
Molecular Weight332.51 g/mol
Exact Mass332.26
IUPAC Namebenzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium
SMILESC=C(C)C(=O)OCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C21H34NO2/c1-19(2)21(23)24-17-13-8-6-5-7-12-16-22(3,4)18-20-14-10-9-11-15-20/h9-11,14-15H,1,5-8,12-13,16-18H2,2-4H3/q+1
InChIKeyOURLDOYGTJWWLJ-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 54.72
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-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride
CID 87536903
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
CID 141315122
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride
CID 87839799
CID 175978198
CID 175978198
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(naphthalen-2-ylmethyl)azanium
CID 19917679
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium
CID 172766453
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(phenylmethoxymethyl)azanium
CID 174680990
6-(N-methylanilino)hexyl 2-methylprop-2-enoate
CID 11780765

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium?
The IUPAC name of benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium (CID 139823019) is benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium?
The canonical SMILES for benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium is C=C(C)C(=O)OCCCCCCCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium?
The InChIKey is OURLDOYGTJWWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34NO2/c1-19(2)21(23)24-17-13-8-6-5-7-12-16-22(3,4)18-20-14-10-9-11-15-20/h9-11,14-15H,1,5-8,12-13,16-18H2,2-4H3/q+1.
What are the key properties of benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium?
benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium has a molecular weight of 332.51 g/mol, XLogP of 4.72, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium is sourced from PubChem (CID 139823019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).