benzyl-dimethyl-prop-2-enylazanium acetate

C14H21NO2 — CID 87883753

IUPACbenzyl-dimethyl-prop-2-enylazanium acetate
SMILESC=CC[N+](C)(C)Cc1ccccc1.CC(=O)[O-]
InChIInChI=1S/C12H18N.C2H4O2/c1-4-10-13(2,3)11-12-8-6-5-7-9-12;1-2(3)4/h4-9H,1,10-11H2,2-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyYDXZQSMGBYDCIW-UHFFFAOYSA-M
MW235.33 g/mol
LogP1.21
Rot. Bonds4

About benzyl-dimethyl-prop-2-enylazanium acetate

benzyl-dimethyl-prop-2-enylazanium acetate (PubChem CID 87883753) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is benzyl-dimethyl-prop-2-enylazanium acetate.

Molecular Properties

Compound Namebenzyl-dimethyl-prop-2-enylazanium acetate
PubChem CID87883753
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namebenzyl-dimethyl-prop-2-enylazanium acetate
SMILESC=CC[N+](C)(C)Cc1ccccc1.CC(=O)[O-]
InChIInChI=1S/C12H18N.C2H4O2/c1-4-10-13(2,3)11-12-8-6-5-7-9-12;1-2(3)4/h4-9H,1,10-11H2,2-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyYDXZQSMGBYDCIW-UHFFFAOYSA-M
XLogP1.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-prop-2-enylazanium acetate?
The IUPAC name of benzyl-dimethyl-prop-2-enylazanium acetate (CID 87883753) is benzyl-dimethyl-prop-2-enylazanium acetate.
What is the SMILES notation for benzyl-dimethyl-prop-2-enylazanium acetate?
The canonical SMILES for benzyl-dimethyl-prop-2-enylazanium acetate is C=CC[N+](C)(C)Cc1ccccc1.CC(=O)[O-].
What is the InChIKey of benzyl-dimethyl-prop-2-enylazanium acetate?
The InChIKey is YDXZQSMGBYDCIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N.C2H4O2/c1-4-10-13(2,3)11-12-8-6-5-7-9-12;1-2(3)4/h4-9H,1,10-11H2,2-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of benzyl-dimethyl-prop-2-enylazanium acetate?
benzyl-dimethyl-prop-2-enylazanium acetate has a molecular weight of 235.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-prop-2-enylazanium acetate is sourced from PubChem (CID 87883753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).