carboxymethyl-pentan-3-yl-dipropylazanium

C13H28NO2+ — CID 24832995

IUPACcarboxymethyl-pentan-3-yl-dipropylazanium
SMILESCCC[N+](CCC)(CC(=O)O)C(CC)CC
InChIInChI=1S/C13H27NO2/c1-5-9-14(10-6-2,11-13(15)16)12(7-3)8-4/h12H,5-11H2,1-4H3/p+1
InChIKeyIVNKMSZBBWWODR-UHFFFAOYSA-O
MW230.37 g/mol
LogP2.90
Rot. Bonds9

About carboxymethyl-pentan-3-yl-dipropylazanium

carboxymethyl-pentan-3-yl-dipropylazanium (PubChem CID 24832995) has the molecular formula C13H28NO2+ and a molecular weight of 230.37 g/mol. Its IUPAC name is carboxymethyl-pentan-3-yl-dipropylazanium.

Molecular Properties

Compound Namecarboxymethyl-pentan-3-yl-dipropylazanium
PubChem CID24832995
Molecular FormulaC13H28NO2+
Molecular Weight230.37 g/mol
Exact Mass230.21
IUPAC Namecarboxymethyl-pentan-3-yl-dipropylazanium
SMILESCCC[N+](CCC)(CC(=O)O)C(CC)CC
InChIInChI=1S/C13H27NO2/c1-5-9-14(10-6-2,11-13(15)16)12(7-3)8-4/h12H,5-11H2,1-4H3/p+1
InChIKeyIVNKMSZBBWWODR-UHFFFAOYSA-O
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.90
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

azane;2-[tris(carboxymethyl)azaniumyl]butanoate
CID 173074972
2-ethylpropanedioic acid;tetrapropylazanium
CID 87067032
carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium
CID 23563929
carboxymethyl-docosyl-dimethylazanium
CID 21149404
1-hydroxyethyl(tripropyl)azanium hydroxide
CID 88798296
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
2,2-diethylbutanoic acid;tetrapropylazanium
CID 160796850
(2S)-2-ethylbutanedioic acid
CID 6997245
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
CID 87086045
CID 87086045
CID 123134376
CID 123134376

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-pentan-3-yl-dipropylazanium?
The IUPAC name of carboxymethyl-pentan-3-yl-dipropylazanium (CID 24832995) is carboxymethyl-pentan-3-yl-dipropylazanium.
What is the SMILES notation for carboxymethyl-pentan-3-yl-dipropylazanium?
The canonical SMILES for carboxymethyl-pentan-3-yl-dipropylazanium is CCC[N+](CCC)(CC(=O)O)C(CC)CC.
What is the InChIKey of carboxymethyl-pentan-3-yl-dipropylazanium?
The InChIKey is IVNKMSZBBWWODR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H27NO2/c1-5-9-14(10-6-2,11-13(15)16)12(7-3)8-4/h12H,5-11H2,1-4H3/p+1.
What are the key properties of carboxymethyl-pentan-3-yl-dipropylazanium?
carboxymethyl-pentan-3-yl-dipropylazanium has a molecular weight of 230.37 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-pentan-3-yl-dipropylazanium is sourced from PubChem (CID 24832995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).