2-carboxyethyl-ethyl-methyl-propylazanium

C9H20NO2+ — CID 159284407

IUPAC2-carboxyethyl-ethyl-methyl-propylazanium
SMILESCCC[N+](C)(CC)CCC(=O)O
InChIInChI=1S/C9H19NO2/c1-4-7-10(3,5-2)8-6-9(11)12/h4-8H2,1-3H3/p+1
InChIKeyQKWTZZTXTWZFND-UHFFFAOYSA-O
MW174.26 g/mol
LogP1.34
Rot. Bonds6

About 2-carboxyethyl-ethyl-methyl-propylazanium

2-carboxyethyl-ethyl-methyl-propylazanium (PubChem CID 159284407) has the molecular formula C9H20NO2+ and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-carboxyethyl-ethyl-methyl-propylazanium.

Molecular Properties

Compound Name2-carboxyethyl-ethyl-methyl-propylazanium
PubChem CID159284407
Molecular FormulaC9H20NO2+
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Name2-carboxyethyl-ethyl-methyl-propylazanium
SMILESCCC[N+](C)(CC)CCC(=O)O
InChIInChI=1S/C9H19NO2/c1-4-7-10(3,5-2)8-6-9(11)12/h4-8H2,1-3H3/p+1
InChIKeyQKWTZZTXTWZFND-UHFFFAOYSA-O
XLogP1.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.34
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

ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium
CID 15871992
pentanedioic acid;tetrabutylazanium
CID 87067487
butane;butanedioic acid
CID 158477539
butane;3-hydroxypropanoic acid
CID 87992662
2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate
CID 161394342
butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium
CID 71466365
15-carboxypentadecyl(triethyl)azanium
CID 87850575
2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium
CID 177224688
CID 88693438
CID 88693438
butanoic acid;zirconium
CID 87090666
butanoic acid;mercury
CID 87059277
butanoic acid;copper
CID 57425269

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-ethyl-methyl-propylazanium?
The IUPAC name of 2-carboxyethyl-ethyl-methyl-propylazanium (CID 159284407) is 2-carboxyethyl-ethyl-methyl-propylazanium.
What is the SMILES notation for 2-carboxyethyl-ethyl-methyl-propylazanium?
The canonical SMILES for 2-carboxyethyl-ethyl-methyl-propylazanium is CCC[N+](C)(CC)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-ethyl-methyl-propylazanium?
The InChIKey is QKWTZZTXTWZFND-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO2/c1-4-7-10(3,5-2)8-6-9(11)12/h4-8H2,1-3H3/p+1.
What are the key properties of 2-carboxyethyl-ethyl-methyl-propylazanium?
2-carboxyethyl-ethyl-methyl-propylazanium has a molecular weight of 174.26 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-ethyl-methyl-propylazanium is sourced from PubChem (CID 159284407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).