(2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium

C9H16N+ — CID 163772446

IUPAC(2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium
SMILESC#C[C@H]1CC[N+]1(C)CCC
InChIInChI=1S/C9H16N/c1-4-7-10(3)8-6-9(10)5-2/h2,9H,4,6-8H2,1,3H3/q+1/t9-,10?/m0/s1
InChIKeyZLIACBJQZKWKDF-RGURZIINSA-N
MW138.23 g/mol
LogP1.25
Rot. Bonds2

About (2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium

(2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium (PubChem CID 163772446) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is (2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium.

Molecular Properties

Compound Name(2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium
PubChem CID163772446
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Name(2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium
SMILESC#C[C@H]1CC[N+]1(C)CCC
InChIInChI=1S/C9H16N/c1-4-7-10(3)8-6-9(10)5-2/h2,9H,4,6-8H2,1,3H3/q+1/t9-,10?/m0/s1
InChIKeyZLIACBJQZKWKDF-RGURZIINSA-N
XLogP1.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-ethynyl-1,1-dimethylpyrrolidin-1-ium
CID 162770854
1,2-dimethyl-1-propylpiperidin-1-ium bromide
CID 66624879
2-butyl-1-methyl-1-propylpyrrolidin-1-ium
CID 178182566
(2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane bromide
CID 69264517
(2S)-2-methyl-2-propyl-2-azoniabicyclo[2.2.1]heptane iodide
CID 69263547
1-propyl-1-azoniabicyclo[2.2.2]octane
CID 14642664
1-propyl-1-azoniabicyclo[2.1.0]pentane
CID 146976425
1-methyl-1-propylpiperidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 160666992
ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate
CID 123260543
1-butyl-1,2-dimethylpiperidin-1-ium
CID 148751446
1,3-dimethyl-1-propylpiperidin-1-ium;methane
CID 159441399
1-butyl-1,2-dimethylpyrrolidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 161031580

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium?
The IUPAC name of (2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium (CID 163772446) is (2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium.
What is the SMILES notation for (2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium?
The canonical SMILES for (2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium is C#C[C@H]1CC[N+]1(C)CCC.
What is the InChIKey of (2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium?
The InChIKey is ZLIACBJQZKWKDF-RGURZIINSA-N. The full InChI is InChI=1S/C9H16N/c1-4-7-10(3)8-6-9(10)5-2/h2,9H,4,6-8H2,1,3H3/q+1/t9-,10?/m0/s1.
What are the key properties of (2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium?
(2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium has a molecular weight of 138.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium is sourced from PubChem (CID 163772446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).