triethyl-[4-(oxiran-2-yl)butyl]azanium chloride

C12H26ClNO — CID 139897016

IUPACtriethyl-[4-(oxiran-2-yl)butyl]azanium chloride
SMILESCC[N+](CC)(CC)CCCCC1CO1.[Cl-]
InChIInChI=1S/C12H26NO.ClH/c1-4-13(5-2,6-3)10-8-7-9-12-11-14-12;/h12H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyOBWFPVICYCWCQK-UHFFFAOYSA-M
MW235.80 g/mol
LogP-0.56
Rot. Bonds8

About triethyl-[4-(oxiran-2-yl)butyl]azanium chloride

triethyl-[4-(oxiran-2-yl)butyl]azanium chloride (PubChem CID 139897016) has the molecular formula C12H26ClNO and a molecular weight of 235.80 g/mol. Its IUPAC name is triethyl-[4-(oxiran-2-yl)butyl]azanium chloride.

Molecular Properties

Compound Nametriethyl-[4-(oxiran-2-yl)butyl]azanium chloride
PubChem CID139897016
Molecular FormulaC12H26ClNO
Molecular Weight235.80 g/mol
Exact Mass235.17
IUPAC Nametriethyl-[4-(oxiran-2-yl)butyl]azanium chloride
SMILESCC[N+](CC)(CC)CCCCC1CO1.[Cl-]
InChIInChI=1S/C12H26NO.ClH/c1-4-13(5-2,6-3)10-8-7-9-12-11-14-12;/h12H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyOBWFPVICYCWCQK-UHFFFAOYSA-M
XLogP-0.56
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.80
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze triethyl-[4-(oxiran-2-yl)butyl]azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-pentyloxirane
CID 11147691
dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium
CID 174335727
(2R)-2-[14-[(2S)-oxiran-2-yl]tetradecyl]oxirane
CID 92538674
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
2-tetratetracontyloxirane
CID 102093754
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;tetradecane
CID 174899291
octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride
CID 175263408
ethene;2-hexadecyloxirane
CID 174880180

Frequently Asked Questions

What is the IUPAC name of triethyl-[4-(oxiran-2-yl)butyl]azanium chloride?
The IUPAC name of triethyl-[4-(oxiran-2-yl)butyl]azanium chloride (CID 139897016) is triethyl-[4-(oxiran-2-yl)butyl]azanium chloride.
What is the SMILES notation for triethyl-[4-(oxiran-2-yl)butyl]azanium chloride?
The canonical SMILES for triethyl-[4-(oxiran-2-yl)butyl]azanium chloride is CC[N+](CC)(CC)CCCCC1CO1.[Cl-].
What is the InChIKey of triethyl-[4-(oxiran-2-yl)butyl]azanium chloride?
The InChIKey is OBWFPVICYCWCQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26NO.ClH/c1-4-13(5-2,6-3)10-8-7-9-12-11-14-12;/h12H,4-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of triethyl-[4-(oxiran-2-yl)butyl]azanium chloride?
triethyl-[4-(oxiran-2-yl)butyl]azanium chloride has a molecular weight of 235.80 g/mol, XLogP of -0.56, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[4-(oxiran-2-yl)butyl]azanium chloride is sourced from PubChem (CID 139897016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).