benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium

C22H33N2+ — CID 178134620

IUPACbenzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium
SMILESCC[N+](CCCCc1ccccc1)(CCNC)Cc1ccccc1
InChIInChI=1S/C22H33N2/c1-3-24(19-17-23-2,20-22-15-8-5-9-16-22)18-11-10-14-21-12-6-4-7-13-21/h4-9,12-13,15-16,23H,3,10-11,14,17-20H2,1-2H3/q+1
InChIKeyXUBSWPAPIXGVKE-UHFFFAOYSA-N
MW325.52 g/mol
LogP4.27
Rot. Bonds11

About benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium

benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium (PubChem CID 178134620) has the molecular formula C22H33N2+ and a molecular weight of 325.52 g/mol. Its IUPAC name is benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium.

Molecular Properties

Compound Namebenzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium
PubChem CID178134620
Molecular FormulaC22H33N2+
Molecular Weight325.52 g/mol
Exact Mass325.26
IUPAC Namebenzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium
SMILESCC[N+](CCCCc1ccccc1)(CCNC)Cc1ccccc1
InChIInChI=1S/C22H33N2/c1-3-24(19-17-23-2,20-22-15-8-5-9-16-22)18-11-10-14-21-12-6-4-7-13-21/h4-9,12-13,15-16,23H,3,10-11,14,17-20H2,1-2H3/q+1
InChIKeyXUBSWPAPIXGVKE-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

triethyl(3-phenylpropyl)azanium
CID 54135056
benzyl-diethyl-octylazanium bromide
CID 71430300
N-methyl-9-phenylnonan-1-amine
CID 10609702
diethyl-hexyl-(3-phenylpropyl)azanium bromide
CID 12951746
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride
CID 158505012
dibenzyl(dioctyl)azanium
CID 87777407
ethyl-dimethyl-(4-phenylbutyl)azanium
CID 12951677
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-tri(tetradecyl)azanium
CID 90292155
triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride
CID 19907413
dibenzyl-ethyl-propylazanium
CID 130331727

Frequently Asked Questions

What is the IUPAC name of benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium?
The IUPAC name of benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium (CID 178134620) is benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium.
What is the SMILES notation for benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium?
The canonical SMILES for benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium is CC[N+](CCCCc1ccccc1)(CCNC)Cc1ccccc1.
What is the InChIKey of benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium?
The InChIKey is XUBSWPAPIXGVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N2/c1-3-24(19-17-23-2,20-22-15-8-5-9-16-22)18-11-10-14-21-12-6-4-7-13-21/h4-9,12-13,15-16,23H,3,10-11,14,17-20H2,1-2H3/q+1.
What are the key properties of benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium?
benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium has a molecular weight of 325.52 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethyl-[2-(methylamino)ethyl]-(4-phenylbutyl)azanium is sourced from PubChem (CID 178134620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).