2-deuterioethyl-ethyl-methylideneazanium

C5H12N+ — CID 158577030

IUPAC2-deuterioethyl-ethyl-methylideneazanium
SMILES[2H]CC[N+](=C)CC
InChIInChI=1S/C5H12N/c1-4-6(3)5-2/h3-5H2,1-2H3/q+1/i1D
InChIKeyZUNKJXKWFZFRGO-MICDWDOJSA-N
MW87.16 g/mol
LogP0.74
Rot. Bonds3

About 2-deuterioethyl-ethyl-methylideneazanium

2-deuterioethyl-ethyl-methylideneazanium (PubChem CID 158577030) has the molecular formula C5H12N+ and a molecular weight of 87.16 g/mol. Its IUPAC name is 2-deuterioethyl-ethyl-methylideneazanium.

Molecular Properties

Compound Name2-deuterioethyl-ethyl-methylideneazanium
PubChem CID158577030
Molecular FormulaC5H12N+
Molecular Weight87.16 g/mol
Exact Mass87.10
IUPAC Name2-deuterioethyl-ethyl-methylideneazanium
SMILES[2H]CC[N+](=C)CC
InChIInChI=1S/C5H12N/c1-4-6(3)5-2/h3-5H2,1-2H3/q+1/i1D
InChIKeyZUNKJXKWFZFRGO-MICDWDOJSA-N
XLogP0.74
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.16
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

diethyl(methylidene)azanium bromide
CID 71332090
CID 101035419
CID 101035419
butane;1-deuteriopropane;methane
CID 158758097
ethyl-methylidene-prop-1-en-2-ylazanium
CID 123887458
dibutyl(methylidene)azanium chloride
CID 12719384
3-(deuteriomethyl)pentane
CID 58682652
1-deuteriobutane;1-deuteriopropane
CID 158543987
ethanol;methanol;trideuterio(deuteriooxy)methane
CID 162018504
1-deuteriodecane
CID 10877229
1-deuteriononadecane
CID 175850975
1-deuterioheptane
CID 59547460
butane;manganese
CID 173124338

Frequently Asked Questions

What is the IUPAC name of 2-deuterioethyl-ethyl-methylideneazanium?
The IUPAC name of 2-deuterioethyl-ethyl-methylideneazanium (CID 158577030) is 2-deuterioethyl-ethyl-methylideneazanium.
What is the SMILES notation for 2-deuterioethyl-ethyl-methylideneazanium?
The canonical SMILES for 2-deuterioethyl-ethyl-methylideneazanium is [2H]CC[N+](=C)CC.
What is the InChIKey of 2-deuterioethyl-ethyl-methylideneazanium?
The InChIKey is ZUNKJXKWFZFRGO-MICDWDOJSA-N. The full InChI is InChI=1S/C5H12N/c1-4-6(3)5-2/h3-5H2,1-2H3/q+1/i1D.
What are the key properties of 2-deuterioethyl-ethyl-methylideneazanium?
2-deuterioethyl-ethyl-methylideneazanium has a molecular weight of 87.16 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterioethyl-ethyl-methylideneazanium is sourced from PubChem (CID 158577030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).