(2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride

C22H30ClNO — CID 10546411

IUPAC(2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride
SMILESCC(C)C[C@H]1[C@@](C)(O)C[N+]1(Cc1ccccc1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H30NO.ClH/c1-18(2)14-21-22(3,24)17-23(21,15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20;/h4-13,18,21,24H,14-17H2,1-3H3;1H/q+1;/p-1/t21-,22-;/m0./s1
InChIKeyIBSQZHSBCUUODV-VROPFNGYSA-M
MW359.94 g/mol
LogP1.39
Rot. Bonds6

About (2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride

(2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride (PubChem CID 10546411) has the molecular formula C22H30ClNO and a molecular weight of 359.94 g/mol. Its IUPAC name is (2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride.

Molecular Properties

Compound Name(2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride
PubChem CID10546411
Molecular FormulaC22H30ClNO
Molecular Weight359.94 g/mol
Exact Mass359.20
IUPAC Name(2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride
SMILESCC(C)C[C@H]1[C@@](C)(O)C[N+]1(Cc1ccccc1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H30NO.ClH/c1-18(2)14-21-22(3,24)17-23(21,15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20;/h4-13,18,21,24H,14-17H2,1-3H3;1H/q+1;/p-1/t21-,22-;/m0./s1
InChIKeyIBSQZHSBCUUODV-VROPFNGYSA-M
XLogP1.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.94
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride?
The IUPAC name of (2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride (CID 10546411) is (2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride.
What is the SMILES notation for (2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride?
The canonical SMILES for (2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride is CC(C)C[C@H]1[C@@](C)(O)C[N+]1(Cc1ccccc1)Cc1ccccc1.[Cl-].
What is the InChIKey of (2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride?
The InChIKey is IBSQZHSBCUUODV-VROPFNGYSA-M. The full InChI is InChI=1S/C22H30NO.ClH/c1-18(2)14-21-22(3,24)17-23(21,15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20;/h4-13,18,21,24H,14-17H2,1-3H3;1H/q+1;/p-1/t21-,22-;/m0./s1.
What are the key properties of (2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride?
(2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride has a molecular weight of 359.94 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,1-dibenzyl-3-methyl-2-(2-methylpropyl)azetidin-1-ium-3-ol chloride is sourced from PubChem (CID 10546411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).