1-carboxyethyl-diethyl-methylazanium

C8H18NO2+ — CID 150043874

IUPAC1-carboxyethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)C(C)C(=O)O
InChIInChI=1S/C8H17NO2/c1-5-9(4,6-2)7(3)8(10)11/h7H,5-6H2,1-4H3/p+1
InChIKeyDJWAFQLHDWGEHG-UHFFFAOYSA-O
MW160.24 g/mol
LogP0.95
Rot. Bonds4

About 1-carboxyethyl-diethyl-methylazanium

1-carboxyethyl-diethyl-methylazanium (PubChem CID 150043874) has the molecular formula C8H18NO2+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-carboxyethyl-diethyl-methylazanium.

Molecular Properties

Compound Name1-carboxyethyl-diethyl-methylazanium
PubChem CID150043874
Molecular FormulaC8H18NO2+
Molecular Weight160.24 g/mol
Exact Mass160.13
IUPAC Name1-carboxyethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)C(C)C(=O)O
InChIInChI=1S/C8H17NO2/c1-5-9(4,6-2)7(3)8(10)11/h7H,5-6H2,1-4H3/p+1
InChIKeyDJWAFQLHDWGEHG-UHFFFAOYSA-O
XLogP0.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.95
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[diethyl(methyl)azaniumyl]methyl-diethyl-methylazanium
CID 59309138
1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565
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CID 175034793
1-carboxyethyl-di(hexadecanoyl)-methylazanium
CID 175396522
1-carboxyethyl(trihexyl)azanium
CID 139977305
CID 123133976
CID 123133976
carboxy-ethyl-dimethylazanium
CID 23191690
1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium
CID 175249819
diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium
CID 101287014
2-methylpropanoic acid
CID 173073412
[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium
CID 44551456
ethane;2-methylbutanoic acid
CID 87621166

Frequently Asked Questions

What is the IUPAC name of 1-carboxyethyl-diethyl-methylazanium?
The IUPAC name of 1-carboxyethyl-diethyl-methylazanium (CID 150043874) is 1-carboxyethyl-diethyl-methylazanium.
What is the SMILES notation for 1-carboxyethyl-diethyl-methylazanium?
The canonical SMILES for 1-carboxyethyl-diethyl-methylazanium is CC[N+](C)(CC)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl-diethyl-methylazanium?
The InChIKey is DJWAFQLHDWGEHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO2/c1-5-9(4,6-2)7(3)8(10)11/h7H,5-6H2,1-4H3/p+1.
What are the key properties of 1-carboxyethyl-diethyl-methylazanium?
1-carboxyethyl-diethyl-methylazanium has a molecular weight of 160.24 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyethyl-diethyl-methylazanium is sourced from PubChem (CID 150043874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).