azane;benzyl-ethyl-dimethylazanium;chloride

C11H21ClN2 — CID 174615231

IUPACazane;benzyl-ethyl-dimethylazanium;chloride
SMILESCC[N+](C)(C)Cc1ccccc1.N.[Cl-]
InChIInChI=1S/C11H18N.ClH.H3N/c1-4-12(2,3)10-11-8-6-5-7-9-11;;/h5-9H,4,10H2,1-3H3;1H;1H3/q+1;;/p-1
InChIKeyKISSRYFYSGBVSD-UHFFFAOYSA-M
MW216.76 g/mol
LogP-0.55
Rot. Bonds3

About azane;benzyl-ethyl-dimethylazanium;chloride

azane;benzyl-ethyl-dimethylazanium;chloride (PubChem CID 174615231) has the molecular formula C11H21ClN2 and a molecular weight of 216.76 g/mol. Its IUPAC name is azane;benzyl-ethyl-dimethylazanium;chloride.

Molecular Properties

Compound Nameazane;benzyl-ethyl-dimethylazanium;chloride
PubChem CID174615231
Molecular FormulaC11H21ClN2
Molecular Weight216.76 g/mol
Exact Mass216.14
IUPAC Nameazane;benzyl-ethyl-dimethylazanium;chloride
SMILESCC[N+](C)(C)Cc1ccccc1.N.[Cl-]
InChIInChI=1S/C11H18N.ClH.H3N/c1-4-12(2,3)10-11-8-6-5-7-9-11;;/h5-9H,4,10H2,1-3H3;1H;1H3/q+1;;/p-1
InChIKeyKISSRYFYSGBVSD-UHFFFAOYSA-M
XLogP-0.55
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.76
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of azane;benzyl-ethyl-dimethylazanium;chloride?
The IUPAC name of azane;benzyl-ethyl-dimethylazanium;chloride (CID 174615231) is azane;benzyl-ethyl-dimethylazanium;chloride.
What is the SMILES notation for azane;benzyl-ethyl-dimethylazanium;chloride?
The canonical SMILES for azane;benzyl-ethyl-dimethylazanium;chloride is CC[N+](C)(C)Cc1ccccc1.N.[Cl-].
What is the InChIKey of azane;benzyl-ethyl-dimethylazanium;chloride?
The InChIKey is KISSRYFYSGBVSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N.ClH.H3N/c1-4-12(2,3)10-11-8-6-5-7-9-11;;/h5-9H,4,10H2,1-3H3;1H;1H3/q+1;;/p-1.
What are the key properties of azane;benzyl-ethyl-dimethylazanium;chloride?
azane;benzyl-ethyl-dimethylazanium;chloride has a molecular weight of 216.76 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzyl-ethyl-dimethylazanium;chloride is sourced from PubChem (CID 174615231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).