benzyl(trimethyl)azanium;methanolate

C11H19NO — CID 8504

IUPACbenzyl(trimethyl)azanium;methanolate
SMILESC[N+](C)(C)Cc1ccccc1.C[O-]
InChIInChI=1S/C10H16N.CH3O/c1-11(2,3)9-10-7-5-4-6-8-10;1-2/h4-8H,9H2,1-3H3;1H3/q+1;-1
InChIKeySMTUJUHULKBTBS-UHFFFAOYSA-N
MW181.28 g/mol
LogP0.87
Rot. Bonds2

About benzyl(trimethyl)azanium;methanolate

benzyl(trimethyl)azanium;methanolate (PubChem CID 8504) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;methanolate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;methanolate
PubChem CID8504
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Namebenzyl(trimethyl)azanium;methanolate
SMILESC[N+](C)(C)Cc1ccccc1.C[O-]
InChIInChI=1S/C10H16N.CH3O/c1-11(2,3)9-10-7-5-4-6-8-10;1-2/h4-8H,9H2,1-3H3;1H3/q+1;-1
InChIKeySMTUJUHULKBTBS-UHFFFAOYSA-N
XLogP0.87
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 benzyl(trimethyl)azanium;methanolate?
The IUPAC name of benzyl(trimethyl)azanium;methanolate (CID 8504) is benzyl(trimethyl)azanium;methanolate.
What is the SMILES notation for benzyl(trimethyl)azanium;methanolate?
The canonical SMILES for benzyl(trimethyl)azanium;methanolate is C[N+](C)(C)Cc1ccccc1.C[O-].
What is the InChIKey of benzyl(trimethyl)azanium;methanolate?
The InChIKey is SMTUJUHULKBTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N.CH3O/c1-11(2,3)9-10-7-5-4-6-8-10;1-2/h4-8H,9H2,1-3H3;1H3/q+1;-1.
What are the key properties of benzyl(trimethyl)azanium;methanolate?
benzyl(trimethyl)azanium;methanolate has a molecular weight of 181.28 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;methanolate is sourced from PubChem (CID 8504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).