benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate

C34H55NO2 — CID 158234953

IUPACbenzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)[O-])cc1.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C21H38N.C13H18O2/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h13-15,17-18H,4-12,16,19-20H2,1-3H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/q+1;/p-1
InChIKeyGEVQIGOZEOHYGW-UHFFFAOYSA-M
MW509.82 g/mol
LogP7.92
Rot. Bonds17

About benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate

benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 158234953) has the molecular formula C34H55NO2 and a molecular weight of 509.82 g/mol. Its IUPAC name is benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID158234953
Molecular FormulaC34H55NO2
Molecular Weight509.82 g/mol
Exact Mass509.42
IUPAC Namebenzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)[O-])cc1.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C21H38N.C13H18O2/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h13-15,17-18H,4-12,16,19-20H2,1-3H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/q+1;/p-1
InChIKeyGEVQIGOZEOHYGW-UHFFFAOYSA-M
XLogP7.92
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium
CID 88867259
bis(benzyl-dodecyl-dimethylazanium);butanedioate
CID 118659054
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride
CID 174747093
acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 173275100
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium
CID 161369723

Frequently Asked Questions

What is the IUPAC name of benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate (CID 158234953) is benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is GEVQIGOZEOHYGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C13H18O2/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h13-15,17-18H,4-12,16,19-20H2,1-3H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/q+1;/p-1.
What are the key properties of benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate?
benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 509.82 g/mol, XLogP of 7.92, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 158234953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).