(2S)-1,1,2-trimethylazetidin-1-ium

C6H14N+ — CID 134861978

IUPAC(2S)-1,1,2-trimethylazetidin-1-ium
SMILESC[C@H]1CC[N+]1(C)C
InChIInChI=1S/C6H14N/c1-6-4-5-7(6,2)3/h6H,4-5H2,1-3H3/q+1/t6-/m0/s1
InChIKeyXICMRVNVBUYSFA-LURJTMIESA-N
MW100.18 g/mol
LogP0.86
Rot. Bonds

About (2S)-1,1,2-trimethylazetidin-1-ium

(2S)-1,1,2-trimethylazetidin-1-ium (PubChem CID 134861978) has the molecular formula C6H14N+ and a molecular weight of 100.18 g/mol. Its IUPAC name is (2S)-1,1,2-trimethylazetidin-1-ium.

Molecular Properties

Compound Name(2S)-1,1,2-trimethylazetidin-1-ium
PubChem CID134861978
Molecular FormulaC6H14N+
Molecular Weight100.18 g/mol
Exact Mass100.11
IUPAC Name(2S)-1,1,2-trimethylazetidin-1-ium
SMILESC[C@H]1CC[N+]1(C)C
InChIInChI=1S/C6H14N/c1-6-4-5-7(6,2)3/h6H,4-5H2,1-3H3/q+1/t6-/m0/s1
InChIKeyXICMRVNVBUYSFA-LURJTMIESA-N
XLogP0.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.18
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Tert-butylazetidine
CID 336071
1-Propylazetidine
CID 550687
1-Isopropyl-azetidine
CID 23277878
1-Butyl-azetidine
CID 14088500
1,2-Dimethylazetidine
CID 287983
1-Chloro-2-methylazetidine
CID 535514
Ethylazetidine
CID 22153558
Azetidine, 2-methyl-1-(1-methylethyl)-
CID 287982
1-Isopropyl-3-methylazetidine
CID 287985
Trimethyl azetidine
CID 21553255
(2S)-1,2-dimethylazetidine
CID 90700177
3-Fluoro-1-propan-2-ylazetidine
CID 58030274

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,2-trimethylazetidin-1-ium?
The IUPAC name of (2S)-1,1,2-trimethylazetidin-1-ium (CID 134861978) is (2S)-1,1,2-trimethylazetidin-1-ium.
What is the SMILES notation for (2S)-1,1,2-trimethylazetidin-1-ium?
The canonical SMILES for (2S)-1,1,2-trimethylazetidin-1-ium is C[C@H]1CC[N+]1(C)C.
What is the InChIKey of (2S)-1,1,2-trimethylazetidin-1-ium?
The InChIKey is XICMRVNVBUYSFA-LURJTMIESA-N. The full InChI is InChI=1S/C6H14N/c1-6-4-5-7(6,2)3/h6H,4-5H2,1-3H3/q+1/t6-/m0/s1.
What are the key properties of (2S)-1,1,2-trimethylazetidin-1-ium?
(2S)-1,1,2-trimethylazetidin-1-ium has a molecular weight of 100.18 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,2-trimethylazetidin-1-ium is sourced from PubChem (CID 134861978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).