benzyl(trimethyl)azanium;but-2-enoate

C14H21NO2 — CID 172775638

IUPACbenzyl(trimethyl)azanium;but-2-enoate
SMILESCC=CC(=O)[O-].C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C4H6O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2-3-4(5)6/h4-8H,9H2,1-3H3;2-3H,1H3,(H,5,6)/q+1;/p-1
InChIKeyNOCCSEPEPICCGU-UHFFFAOYSA-M
MW235.33 g/mol
LogP1.21
Rot. Bonds3

About benzyl(trimethyl)azanium;but-2-enoate

benzyl(trimethyl)azanium;but-2-enoate (PubChem CID 172775638) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;but-2-enoate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;but-2-enoate
PubChem CID172775638
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namebenzyl(trimethyl)azanium;but-2-enoate
SMILESCC=CC(=O)[O-].C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C4H6O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2-3-4(5)6/h4-8H,9H2,1-3H3;2-3H,1H3,(H,5,6)/q+1;/p-1
InChIKeyNOCCSEPEPICCGU-UHFFFAOYSA-M
XLogP1.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

benzyl(trimethyl)azanium;propanoate
CID 87903949
benzyl(trimethyl)azanium;propanedioic acid
CID 87600376
(E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium)
CID 175591945
benzyl(trimethyl)azanium;hydroxymethanolate
CID 87247218
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095
benzyl(trimethyl)azanium;2-carboxybenzoate
CID 160859631
CID 87882196
CID 87882196
bis(benzyl(trimethyl)azanium);dihydroxy(dioxido)silane
CID 142675519
azane;benzyl(trimethyl)azanium;hydroxide;hydrate
CID 174405671
benzyl(trimethyl)azanium;2-hydroxybenzoic acid
CID 6708827
4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium
CID 173448558
bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid
CID 173340923

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;but-2-enoate?
The IUPAC name of benzyl(trimethyl)azanium;but-2-enoate (CID 172775638) is benzyl(trimethyl)azanium;but-2-enoate.
What is the SMILES notation for benzyl(trimethyl)azanium;but-2-enoate?
The canonical SMILES for benzyl(trimethyl)azanium;but-2-enoate is CC=CC(=O)[O-].C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl(trimethyl)azanium;but-2-enoate?
The InChIKey is NOCCSEPEPICCGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.C4H6O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2-3-4(5)6/h4-8H,9H2,1-3H3;2-3H,1H3,(H,5,6)/q+1;/p-1.
What are the key properties of benzyl(trimethyl)azanium;but-2-enoate?
benzyl(trimethyl)azanium;but-2-enoate has a molecular weight of 235.33 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;but-2-enoate is sourced from PubChem (CID 172775638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).