(1-carboxy-3-methylbutyl)-trimethylazanium

C9H20NO2+ — CID 85263743

IUPAC(1-carboxy-3-methylbutyl)-trimethylazanium
SMILESCC(C)CC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C9H19NO2/c1-7(2)6-8(9(11)12)10(3,4)5/h7-8H,6H2,1-5H3/p+1
InChIKeyUORJWXGLCCGWSP-UHFFFAOYSA-O
MW174.26 g/mol
LogP1.19
Rot. Bonds4

About (1-carboxy-3-methylbutyl)-trimethylazanium

(1-carboxy-3-methylbutyl)-trimethylazanium (PubChem CID 85263743) has the molecular formula C9H20NO2+ and a molecular weight of 174.26 g/mol. Its IUPAC name is (1-carboxy-3-methylbutyl)-trimethylazanium.

Molecular Properties

Compound Name(1-carboxy-3-methylbutyl)-trimethylazanium
PubChem CID85263743
Molecular FormulaC9H20NO2+
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Name(1-carboxy-3-methylbutyl)-trimethylazanium
SMILESCC(C)CC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C9H19NO2/c1-7(2)6-8(9(11)12)10(3,4)5/h7-8H,6H2,1-5H3/p+1
InChIKeyUORJWXGLCCGWSP-UHFFFAOYSA-O
XLogP1.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.19
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

acetic acid;1-carboxypropyl(trimethyl)azanium
CID 87557768
Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
CID 156593906
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2R)-2-(fluoromethyl)-4-methylpentanoic acid
CID 129304901
2-amino-4-methylpentanoic acid;chromium
CID 88640601
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
CID 6369563
CID 6369563
actinium;(1-carboxy-3-methylbutyl)azanide
CID 20652030
(2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid
CID 142463410
(2S)-2-(2-aminoethyl)-4-methylpentanoic acid;hydrochloride
CID 120999853

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-3-methylbutyl)-trimethylazanium?
The IUPAC name of (1-carboxy-3-methylbutyl)-trimethylazanium (CID 85263743) is (1-carboxy-3-methylbutyl)-trimethylazanium.
What is the SMILES notation for (1-carboxy-3-methylbutyl)-trimethylazanium?
The canonical SMILES for (1-carboxy-3-methylbutyl)-trimethylazanium is CC(C)CC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of (1-carboxy-3-methylbutyl)-trimethylazanium?
The InChIKey is UORJWXGLCCGWSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO2/c1-7(2)6-8(9(11)12)10(3,4)5/h7-8H,6H2,1-5H3/p+1.
What are the key properties of (1-carboxy-3-methylbutyl)-trimethylazanium?
(1-carboxy-3-methylbutyl)-trimethylazanium has a molecular weight of 174.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-3-methylbutyl)-trimethylazanium is sourced from PubChem (CID 85263743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).