benzyl-(3-carboxypropyl)-dimethylazanium

C13H20NO2+ — CID 90655213

IUPACbenzyl-(3-carboxypropyl)-dimethylazanium
SMILESC[N+](C)(CCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-14(2,10-6-9-13(15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3/p+1
InChIKeyNKKMZGBDBIJIFZ-UHFFFAOYSA-O
MW222.31 g/mol
LogP2.13
Rot. Bonds6

About benzyl-(3-carboxypropyl)-dimethylazanium

benzyl-(3-carboxypropyl)-dimethylazanium (PubChem CID 90655213) has the molecular formula C13H20NO2+ and a molecular weight of 222.31 g/mol. Its IUPAC name is benzyl-(3-carboxypropyl)-dimethylazanium.

Molecular Properties

Compound Namebenzyl-(3-carboxypropyl)-dimethylazanium
PubChem CID90655213
Molecular FormulaC13H20NO2+
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Namebenzyl-(3-carboxypropyl)-dimethylazanium
SMILESC[N+](C)(CCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-14(2,10-6-9-13(15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3/p+1
InChIKeyNKKMZGBDBIJIFZ-UHFFFAOYSA-O
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(benzyl-dodecyl-dimethylazanium);butanedioate
CID 118659054
benzyl(trimethyl)azanium;hexanoic acid
CID 71445176
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
CID 139074114
benzyl-dimethyl-octylazanium
CID 13741
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990
benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide
CID 18528273
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063

Frequently Asked Questions

What is the IUPAC name of benzyl-(3-carboxypropyl)-dimethylazanium?
The IUPAC name of benzyl-(3-carboxypropyl)-dimethylazanium (CID 90655213) is benzyl-(3-carboxypropyl)-dimethylazanium.
What is the SMILES notation for benzyl-(3-carboxypropyl)-dimethylazanium?
The canonical SMILES for benzyl-(3-carboxypropyl)-dimethylazanium is C[N+](C)(CCCC(=O)O)Cc1ccccc1.
What is the InChIKey of benzyl-(3-carboxypropyl)-dimethylazanium?
The InChIKey is NKKMZGBDBIJIFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO2/c1-14(2,10-6-9-13(15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3/p+1.
What are the key properties of benzyl-(3-carboxypropyl)-dimethylazanium?
benzyl-(3-carboxypropyl)-dimethylazanium has a molecular weight of 222.31 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(3-carboxypropyl)-dimethylazanium is sourced from PubChem (CID 90655213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).