(3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium

C15H22BrClNO+ — CID 7413183

IUPAC(3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
SMILESC[C@H]1C[C@H](C)C[NH+](CCOc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C15H21BrClNO/c1-11-7-12(2)10-18(9-11)5-6-19-15-4-3-13(17)8-14(15)16/h3-4,8,11-12H,5-7,9-10H2,1-2H3/p+1/t11-,12-/m0/s1
InChIKeyPGSAWZZSNKSORV-RYUDHWBXSA-O
MW347.70 g/mol
LogP3.04
Rot. Bonds4

About (3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium

(3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium (PubChem CID 7413183) has the molecular formula C15H22BrClNO+ and a molecular weight of 347.70 g/mol. Its IUPAC name is (3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name(3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
PubChem CID7413183
Molecular FormulaC15H22BrClNO+
Molecular Weight347.70 g/mol
Exact Mass346.06
IUPAC Name(3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
SMILESC[C@H]1C[C@H](C)C[NH+](CCOc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C15H21BrClNO/c1-11-7-12(2)10-18(9-11)5-6-19-15-4-3-13(17)8-14(15)16/h3-4,8,11-12H,5-7,9-10H2,1-2H3/p+1/t11-,12-/m0/s1
InChIKeyPGSAWZZSNKSORV-RYUDHWBXSA-O
XLogP3.04
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.70
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium with MolForge

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Related Compounds

1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium
CID 7439832
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium
CID 7412941
(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7410909
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium
CID 7410857
2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786449
(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
CID 2300295
5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde
CID 7394761
1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277
(3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium
CID 2183575
(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
CID 7410808
3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2581979
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium?
The IUPAC name of (3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium (CID 7413183) is (3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium.
What is the SMILES notation for (3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium?
The canonical SMILES for (3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium is C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(Cl)cc2Br)C1.
What is the InChIKey of (3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium?
The InChIKey is PGSAWZZSNKSORV-RYUDHWBXSA-O. The full InChI is InChI=1S/C15H21BrClNO/c1-11-7-12(2)10-18(9-11)5-6-19-15-4-3-13(17)8-14(15)16/h3-4,8,11-12H,5-7,9-10H2,1-2H3/p+1/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium?
(3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium has a molecular weight of 347.70 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium is sourced from PubChem (CID 7413183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).