diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride

C13H28ClNO — CID 21189198

IUPACdiethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride
SMILESCCCCCC(CC1CO1)[NH+](CC)CC.[Cl-]
InChIInChI=1S/C13H27NO.ClH/c1-4-7-8-9-12(10-13-11-15-13)14(5-2)6-3;/h12-13H,4-11H2,1-3H3;1H
InChIKeyVVIQKTCSOKGPHP-UHFFFAOYSA-N
MW249.83 g/mol
LogP-1.35
Rot. Bonds9

About diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride

diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride (PubChem CID 21189198) has the molecular formula C13H28ClNO and a molecular weight of 249.83 g/mol. Its IUPAC name is diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride.

Molecular Properties

Compound Namediethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride
PubChem CID21189198
Molecular FormulaC13H28ClNO
Molecular Weight249.83 g/mol
Exact Mass249.19
IUPAC Namediethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride
SMILESCCCCCC(CC1CO1)[NH+](CC)CC.[Cl-]
InChIInChI=1S/C13H27NO.ClH/c1-4-7-8-9-12(10-13-11-15-13)14(5-2)6-3;/h12-13H,4-11H2,1-3H3;1H
InChIKeyVVIQKTCSOKGPHP-UHFFFAOYSA-N
XLogP-1.35
TPSA16.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.83
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[1-(oxiran-2-yl)butan-2-yl]azanium chloride
CID 21189215
(2R)-1-[(2R)-oxiran-2-yl]heptan-2-ol
CID 129387071
2-(2-ethylhexadecyl)oxirane
CID 174869726
2-(2,3-dimethyltridecyl)oxirane
CID 56626269
N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine
CID 19003491
2-(2-methylhexyl)oxirane
CID 91241308
N,N-dimethyl-1-(oxiran-2-yl)undecan-2-amine;hydrobromide
CID 173173918
N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide
CID 174053587
6-(oxiran-2-ylmethyl)dodecyl-undecylphosphane
CID 20723721
1-chloro-2-(oxiran-2-ylmethyl)tridecan-1-amine
CID 142782584
6-(oxiran-2-ylmethyl)dodecyl-undecylphosphane;vanadium
CID 20723720
N,N-dimethyl-3-(oxiran-2-ylmethyl)dodecan-1-amine;hydrochloride
CID 174764683

Frequently Asked Questions

What is the IUPAC name of diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride?
The IUPAC name of diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride (CID 21189198) is diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride.
What is the SMILES notation for diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride?
The canonical SMILES for diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride is CCCCCC(CC1CO1)[NH+](CC)CC.[Cl-].
What is the InChIKey of diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride?
The InChIKey is VVIQKTCSOKGPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO.ClH/c1-4-7-8-9-12(10-13-11-15-13)14(5-2)6-3;/h12-13H,4-11H2,1-3H3;1H.
What are the key properties of diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride?
diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride has a molecular weight of 249.83 g/mol, XLogP of -1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[1-(oxiran-2-yl)heptan-2-yl]azanium chloride is sourced from PubChem (CID 21189198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).