2-(3-carboxypropoxy)ethyl-trimethylazanium

C9H20NO3+ — CID 175598253

IUPAC2-(3-carboxypropoxy)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOCCCC(=O)O
InChIInChI=1S/C9H19NO3/c1-10(2,3)6-8-13-7-4-5-9(11)12/h4-8H2,1-3H3/p+1
InChIKeyPUGXLKIZCWQXME-UHFFFAOYSA-O
MW190.26 g/mol
LogP0.57
Rot. Bonds7

About 2-(3-carboxypropoxy)ethyl-trimethylazanium

2-(3-carboxypropoxy)ethyl-trimethylazanium (PubChem CID 175598253) has the molecular formula C9H20NO3+ and a molecular weight of 190.26 g/mol. Its IUPAC name is 2-(3-carboxypropoxy)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(3-carboxypropoxy)ethyl-trimethylazanium
PubChem CID175598253
Molecular FormulaC9H20NO3+
Molecular Weight190.26 g/mol
Exact Mass190.14
IUPAC Name2-(3-carboxypropoxy)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOCCCC(=O)O
InChIInChI=1S/C9H19NO3/c1-10(2,3)6-8-13-7-4-5-9(11)12/h4-8H2,1-3H3/p+1
InChIKeyPUGXLKIZCWQXME-UHFFFAOYSA-O
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxyethoxy)ethyl-trimethylazanium;hydrochloride
CID 157230950
4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]butanoic acid
CID 75202538
8-(3-carboxypropoxy)octanoic acid
CID 154155651
4-(3-methoxypropoxy)butanoic acid
CID 60918159
6-carboxyhexyl(trimethyl)azanium
CID 70691026
4-(7-methoxyheptoxy)butanoic acid
CID 15409527
2-(5-carboxypentan-2-yloxy)ethyl-trimethylazanium
CID 166880021
4-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoic acid
CID 175454355
trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethyl]azanium;hydrochloride
CID 174841287
15-pentoxypentadecanoic acid
CID 89280169
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
hexyl(trimethyl)azanium;pentanoic acid
CID 87857161

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropoxy)ethyl-trimethylazanium?
The IUPAC name of 2-(3-carboxypropoxy)ethyl-trimethylazanium (CID 175598253) is 2-(3-carboxypropoxy)ethyl-trimethylazanium.
What is the SMILES notation for 2-(3-carboxypropoxy)ethyl-trimethylazanium?
The canonical SMILES for 2-(3-carboxypropoxy)ethyl-trimethylazanium is C[N+](C)(C)CCOCCCC(=O)O.
What is the InChIKey of 2-(3-carboxypropoxy)ethyl-trimethylazanium?
The InChIKey is PUGXLKIZCWQXME-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO3/c1-10(2,3)6-8-13-7-4-5-9(11)12/h4-8H2,1-3H3/p+1.
What are the key properties of 2-(3-carboxypropoxy)ethyl-trimethylazanium?
2-(3-carboxypropoxy)ethyl-trimethylazanium has a molecular weight of 190.26 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropoxy)ethyl-trimethylazanium is sourced from PubChem (CID 175598253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).