(2-acetyloxy-3-carboxypropyl)-trimethylazanium

C9H18NO4+ — CID 2

IUPAC(2-acetyloxy-3-carboxypropyl)-trimethylazanium
SMILESCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1
InChIKeyRDHQFKQIGNGIED-UHFFFAOYSA-O
MW204.25 g/mol
LogP0.10
Rot. Bonds5

About (2-acetyloxy-3-carboxypropyl)-trimethylazanium

(2-acetyloxy-3-carboxypropyl)-trimethylazanium (PubChem CID 2) has the molecular formula C9H18NO4+ and a molecular weight of 204.25 g/mol. Its IUPAC name is (2-acetyloxy-3-carboxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(2-acetyloxy-3-carboxypropyl)-trimethylazanium
PubChem CID2
Molecular FormulaC9H18NO4+
Molecular Weight204.25 g/mol
Exact Mass204.12
IUPAC Name(2-acetyloxy-3-carboxypropyl)-trimethylazanium
SMILESCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1
InChIKeyRDHQFKQIGNGIED-UHFFFAOYSA-O
XLogP0.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2-acetyloxy-3-carboxypropyl)-trimethylazanium?
The IUPAC name of (2-acetyloxy-3-carboxypropyl)-trimethylazanium (CID 2) is (2-acetyloxy-3-carboxypropyl)-trimethylazanium.
What is the SMILES notation for (2-acetyloxy-3-carboxypropyl)-trimethylazanium?
The canonical SMILES for (2-acetyloxy-3-carboxypropyl)-trimethylazanium is CC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of (2-acetyloxy-3-carboxypropyl)-trimethylazanium?
The InChIKey is RDHQFKQIGNGIED-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1.
What are the key properties of (2-acetyloxy-3-carboxypropyl)-trimethylazanium?
(2-acetyloxy-3-carboxypropyl)-trimethylazanium has a molecular weight of 204.25 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-carboxypropyl)-trimethylazanium is sourced from PubChem (CID 2), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).