2-iodoethyl(trimethyl)azanium

C5H13IN+ — CID 21189

IUPAC2-iodoethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCI
InChIInChI=1S/C5H13IN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1
InChIKeyNWKKUJPMZHQVOB-UHFFFAOYSA-N
MW214.07 g/mol
LogP1.13
Rot. Bonds2

About 2-iodoethyl(trimethyl)azanium

2-iodoethyl(trimethyl)azanium (PubChem CID 21189) has the molecular formula C5H13IN+ and a molecular weight of 214.07 g/mol. Its IUPAC name is 2-iodoethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-iodoethyl(trimethyl)azanium
PubChem CID21189
Molecular FormulaC5H13IN+
Molecular Weight214.07 g/mol
Exact Mass214.01
IUPAC Name2-iodoethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCI
InChIInChI=1S/C5H13IN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1
InChIKeyNWKKUJPMZHQVOB-UHFFFAOYSA-N
XLogP1.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.07
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl(trimethyl)azanium?
The IUPAC name of 2-iodoethyl(trimethyl)azanium (CID 21189) is 2-iodoethyl(trimethyl)azanium.
What is the SMILES notation for 2-iodoethyl(trimethyl)azanium?
The canonical SMILES for 2-iodoethyl(trimethyl)azanium is C[N+](C)(C)CCI.
What is the InChIKey of 2-iodoethyl(trimethyl)azanium?
The InChIKey is NWKKUJPMZHQVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13IN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1.
What are the key properties of 2-iodoethyl(trimethyl)azanium?
2-iodoethyl(trimethyl)azanium has a molecular weight of 214.07 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl(trimethyl)azanium is sourced from PubChem (CID 21189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).