Name: Name:1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-, inner salt
Brand: Angene
SKU: AG001LG5
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1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-, inner salt

CAS No.:

1492-26-8

Catalog Number:

AG001LG5

Molecular Formula:

C11H21NO4

Molecular Weight:

231.2887

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Product Description

Catalog Number:

AG001LG5

Chemical Name:

1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-, inner salt

CAS Number:

1492-26-8

Molecular Formula:

C11H21NO4

Molecular Weight:

231.2887

MDL Number:

MFCD18642151

IUPAC Name:

3-butanoyloxy-4-(trimethylazaniumyl)butanoate

InChI:

InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3

InChI Key:

QWYFHHGCZUCMBN-UHFFFAOYSA-N

SMILES:

CCCC(=O)OC(C[N+](C)(C)C)CC(=O)[O-]

Properties

Complexity:

239

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

231.147g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

231.292g/mol

Monoisotopic Mass:

231.147g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

66.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.2

Literature

Title	Journal
Insights into myalgic encephalomyelitis/chronic fatigue syndrome phenotypes through comprehensive metabolomics.	Scientific reports 20180101

Properties