benzyl(trimethyl)azanium;hydroxymethanolate

C11H19NO2 — CID 87247218

IUPACbenzyl(trimethyl)azanium;hydroxymethanolate
SMILESC[N+](C)(C)Cc1ccccc1.[O-]CO
InChIInChI=1S/C10H16N.CH3O2/c1-11(2,3)9-10-7-5-4-6-8-10;2-1-3/h4-8H,9H2,1-3H3;2H,1H2/q+1;-1
InChIKeyVSBPJNQPVSBCKX-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.19
Rot. Bonds2

About benzyl(trimethyl)azanium;hydroxymethanolate

benzyl(trimethyl)azanium;hydroxymethanolate (PubChem CID 87247218) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;hydroxymethanolate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;hydroxymethanolate
PubChem CID87247218
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namebenzyl(trimethyl)azanium;hydroxymethanolate
SMILESC[N+](C)(C)Cc1ccccc1.[O-]CO
InChIInChI=1S/C10H16N.CH3O2/c1-11(2,3)9-10-7-5-4-6-8-10;2-1-3/h4-8H,9H2,1-3H3;2H,1H2/q+1;-1
InChIKeyVSBPJNQPVSBCKX-UHFFFAOYSA-N
XLogP0.19
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 87882196
CID 87882196
bis(benzyl(trimethyl)azanium);dihydroxy(dioxido)silane
CID 142675519
azane;benzyl(trimethyl)azanium;hydroxide;hydrate
CID 174405671
benzyl(trimethyl)azanium;propanoate
CID 87903949
benzyl(trimethyl)azanium;propanedioic acid
CID 87600376
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095
benzyl(trimethyl)azanium;2-carboxybenzoate
CID 160859631
benzyl(trimethyl)azanium;chloro(trimethyl)alumanuide
CID 87100014
tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide
CID 175078088
benzyl(trimethyl)azanium;trimethyl(phenyl)azanium;dihydroxide
CID 172808382
benzyl(trimethyl)azanium;ethoxyethane
CID 88793118
benzyl(triethyl)azanium;benzyl(trimethyl)azanium;dichloride
CID 141447337

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;hydroxymethanolate?
The IUPAC name of benzyl(trimethyl)azanium;hydroxymethanolate (CID 87247218) is benzyl(trimethyl)azanium;hydroxymethanolate.
What is the SMILES notation for benzyl(trimethyl)azanium;hydroxymethanolate?
The canonical SMILES for benzyl(trimethyl)azanium;hydroxymethanolate is C[N+](C)(C)Cc1ccccc1.[O-]CO.
What is the InChIKey of benzyl(trimethyl)azanium;hydroxymethanolate?
The InChIKey is VSBPJNQPVSBCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N.CH3O2/c1-11(2,3)9-10-7-5-4-6-8-10;2-1-3/h4-8H,9H2,1-3H3;2H,1H2/q+1;-1.
What are the key properties of benzyl(trimethyl)azanium;hydroxymethanolate?
benzyl(trimethyl)azanium;hydroxymethanolate has a molecular weight of 197.28 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;hydroxymethanolate is sourced from PubChem (CID 87247218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).