(3-carboxy-3-methoxypropyl)-trimethylazanium chloride

C8H18ClNO3 — CID 11789088

IUPAC(3-carboxy-3-methoxypropyl)-trimethylazanium chloride
SMILESCOC(CC[N+](C)(C)C)C(=O)O.[Cl-]
InChIInChI=1S/C8H17NO3.ClH/c1-9(2,3)6-5-7(12-4)8(10)11;/h7H,5-6H2,1-4H3;1H
InChIKeyPIGHQVHSXXKZQK-UHFFFAOYSA-N
MW211.69 g/mol
LogP-2.81
Rot. Bonds5

About (3-carboxy-3-methoxypropyl)-trimethylazanium chloride

(3-carboxy-3-methoxypropyl)-trimethylazanium chloride (PubChem CID 11789088) has the molecular formula C8H18ClNO3 and a molecular weight of 211.69 g/mol. Its IUPAC name is (3-carboxy-3-methoxypropyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(3-carboxy-3-methoxypropyl)-trimethylazanium chloride
PubChem CID11789088
Molecular FormulaC8H18ClNO3
Molecular Weight211.69 g/mol
Exact Mass211.10
IUPAC Name(3-carboxy-3-methoxypropyl)-trimethylazanium chloride
SMILESCOC(CC[N+](C)(C)C)C(=O)O.[Cl-]
InChIInChI=1S/C8H17NO3.ClH/c1-9(2,3)6-5-7(12-4)8(10)11;/h7H,5-6H2,1-4H3;1H
InChIKeyPIGHQVHSXXKZQK-UHFFFAOYSA-N
XLogP-2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 5-2.81
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-3-methoxypropyl)-trimethylazanium chloride?
The IUPAC name of (3-carboxy-3-methoxypropyl)-trimethylazanium chloride (CID 11789088) is (3-carboxy-3-methoxypropyl)-trimethylazanium chloride.
What is the SMILES notation for (3-carboxy-3-methoxypropyl)-trimethylazanium chloride?
The canonical SMILES for (3-carboxy-3-methoxypropyl)-trimethylazanium chloride is COC(CC[N+](C)(C)C)C(=O)O.[Cl-].
What is the InChIKey of (3-carboxy-3-methoxypropyl)-trimethylazanium chloride?
The InChIKey is PIGHQVHSXXKZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3.ClH/c1-9(2,3)6-5-7(12-4)8(10)11;/h7H,5-6H2,1-4H3;1H.
What are the key properties of (3-carboxy-3-methoxypropyl)-trimethylazanium chloride?
(3-carboxy-3-methoxypropyl)-trimethylazanium chloride has a molecular weight of 211.69 g/mol, XLogP of -2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-3-methoxypropyl)-trimethylazanium chloride is sourced from PubChem (CID 11789088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).