acetic acid;1-carboxypropyl(trimethyl)azanium

C9H20NO4+ — CID 87557768

IUPACacetic acid;1-carboxypropyl(trimethyl)azanium
SMILESCC(=O)O.CCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C7H15NO2.C2H4O2/c1-5-6(7(9)10)8(2,3)4;1-2(3)4/h6H,5H2,1-4H3;1H3,(H,3,4)/p+1
InChIKeyYJEFXYLEARRYTQ-UHFFFAOYSA-O
MW206.26 g/mol
LogP0.65
Rot. Bonds3

About acetic acid;1-carboxypropyl(trimethyl)azanium

acetic acid;1-carboxypropyl(trimethyl)azanium (PubChem CID 87557768) has the molecular formula C9H20NO4+ and a molecular weight of 206.26 g/mol. Its IUPAC name is acetic acid;1-carboxypropyl(trimethyl)azanium.

Molecular Properties

Compound Nameacetic acid;1-carboxypropyl(trimethyl)azanium
PubChem CID87557768
Molecular FormulaC9H20NO4+
Molecular Weight206.26 g/mol
Exact Mass206.14
IUPAC Nameacetic acid;1-carboxypropyl(trimethyl)azanium
SMILESCC(=O)O.CCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C7H15NO2.C2H4O2/c1-5-6(7(9)10)8(2,3)4;1-2(3)4/h6H,5H2,1-4H3;1H3,(H,3,4)/p+1
InChIKeyYJEFXYLEARRYTQ-UHFFFAOYSA-O
XLogP0.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.65
H-Bond Donors ≤ 52
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 acetic acid;1-carboxypropyl(trimethyl)azanium?
The IUPAC name of acetic acid;1-carboxypropyl(trimethyl)azanium (CID 87557768) is acetic acid;1-carboxypropyl(trimethyl)azanium.
What is the SMILES notation for acetic acid;1-carboxypropyl(trimethyl)azanium?
The canonical SMILES for acetic acid;1-carboxypropyl(trimethyl)azanium is CC(=O)O.CCC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of acetic acid;1-carboxypropyl(trimethyl)azanium?
The InChIKey is YJEFXYLEARRYTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15NO2.C2H4O2/c1-5-6(7(9)10)8(2,3)4;1-2(3)4/h6H,5H2,1-4H3;1H3,(H,3,4)/p+1.
What are the key properties of acetic acid;1-carboxypropyl(trimethyl)azanium?
acetic acid;1-carboxypropyl(trimethyl)azanium has a molecular weight of 206.26 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-carboxypropyl(trimethyl)azanium is sourced from PubChem (CID 87557768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).