[3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium

C12H26NO3+ — CID 174377031

IUPAC[3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium
SMILESCC(C)CCOC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C12H25NO3/c1-10(2)6-7-16-11(8-12(14)15)9-13(3,4)5/h10-11H,6-9H2,1-5H3/p+1
InChIKeyPXNMXQZFTOZBQX-UHFFFAOYSA-O
MW232.34 g/mol
LogP1.60
Rot. Bonds8

About [3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium

[3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium (PubChem CID 174377031) has the molecular formula C12H26NO3+ and a molecular weight of 232.34 g/mol. Its IUPAC name is [3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium
PubChem CID174377031
Molecular FormulaC12H26NO3+
Molecular Weight232.34 g/mol
Exact Mass232.19
IUPAC Name[3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium
SMILESCC(C)CCOC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C12H25NO3/c1-10(2)6-7-16-11(8-12(14)15)9-13(3,4)5/h10-11H,6-9H2,1-5H3/p+1
InChIKeyPXNMXQZFTOZBQX-UHFFFAOYSA-O
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium (CID 174377031) is [3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium is CC(C)CCOC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium?
The InChIKey is PXNMXQZFTOZBQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H25NO3/c1-10(2)6-7-16-11(8-12(14)15)9-13(3,4)5/h10-11H,6-9H2,1-5H3/p+1.
What are the key properties of [3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium?
[3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium has a molecular weight of 232.34 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium is sourced from PubChem (CID 174377031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).