3-carboxyprop-2-enyl(trimethyl)azanium

C7H14NO2+ — CID 590

IUPAC3-carboxyprop-2-enyl(trimethyl)azanium
SMILESC[N+](C)(C)CC=CC(=O)O
InChIInChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1
InChIKeyGUYHPGUANSLONG-UHFFFAOYSA-O
MW144.19 g/mol
LogP0.33
Rot. Bonds3

About 3-carboxyprop-2-enyl(trimethyl)azanium

3-carboxyprop-2-enyl(trimethyl)azanium (PubChem CID 590) has the molecular formula C7H14NO2+ and a molecular weight of 144.19 g/mol. Its IUPAC name is 3-carboxyprop-2-enyl(trimethyl)azanium.

Molecular Properties

Compound Name3-carboxyprop-2-enyl(trimethyl)azanium
PubChem CID590
Molecular FormulaC7H14NO2+
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Name3-carboxyprop-2-enyl(trimethyl)azanium
SMILESC[N+](C)(C)CC=CC(=O)O
InChIInChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1
InChIKeyGUYHPGUANSLONG-UHFFFAOYSA-O
XLogP0.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Crotonic acid betaine
CID 5462194
Crotonobetaine hydrochloride
CID 6444550
(2E)-4-(Dimethylamino)-2-butenoic acid hydrochloride
CID 45358758
3-Carboxyprop-2-enyl(trimethyl)azanium chloride
CID 201677
(Triethylammonium) maleate
CID 6441509
(2E)-3-(dimethylcarbamoyl)prop-2-enoic acid
CID 5474873
Tetraethylammonium hydrogen maleate
CID 57346752
4-[Ethyl(methyl)amino]but-2-enoic acid hydrochloride
CID 118519847
lithium (2Z)-4-(dimethylamino)but-2-enoate
CID 132327710
2-propen-1-aminium, 3-carboxy-n,n,n-trimethyl-, inner salt
CID 589
(2E)-4-(Dimethylamino)-2-butenoic acid
CID 14805664
N,N-Diethylmaleamic acid
CID 1678749

Frequently Asked Questions

What is the IUPAC name of 3-carboxyprop-2-enyl(trimethyl)azanium?
The IUPAC name of 3-carboxyprop-2-enyl(trimethyl)azanium (CID 590) is 3-carboxyprop-2-enyl(trimethyl)azanium.
What is the SMILES notation for 3-carboxyprop-2-enyl(trimethyl)azanium?
The canonical SMILES for 3-carboxyprop-2-enyl(trimethyl)azanium is C[N+](C)(C)CC=CC(=O)O.
What is the InChIKey of 3-carboxyprop-2-enyl(trimethyl)azanium?
The InChIKey is GUYHPGUANSLONG-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1.
What are the key properties of 3-carboxyprop-2-enyl(trimethyl)azanium?
3-carboxyprop-2-enyl(trimethyl)azanium has a molecular weight of 144.19 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxyprop-2-enyl(trimethyl)azanium is sourced from PubChem (CID 590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).