(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium

C17H26BrClNO+ — CID 7412941

IUPAC(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium
SMILESCc1cc(Cl)c(OCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c(Br)c1
InChIInChI=1S/C17H25BrClNO/c1-12-8-15(18)17(16(19)9-12)21-6-4-5-20-10-13(2)7-14(3)11-20/h8-9,13-14H,4-7,10-11H2,1-3H3/p+1/t13-,14-/m0/s1
InChIKeyYAEDUFNYVDYWSJ-KBPBESRZSA-O
MW375.76 g/mol
LogP3.74
Rot. Bonds5

About (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium

(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium (PubChem CID 7412941) has the molecular formula C17H26BrClNO+ and a molecular weight of 375.76 g/mol. Its IUPAC name is (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium
PubChem CID7412941
Molecular FormulaC17H26BrClNO+
Molecular Weight375.76 g/mol
Exact Mass374.09
IUPAC Name(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium
SMILESCc1cc(Cl)c(OCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c(Br)c1
InChIInChI=1S/C17H25BrClNO/c1-12-8-15(18)17(16(19)9-12)21-6-4-5-20-10-13(2)7-14(3)11-20/h8-9,13-14H,4-7,10-11H2,1-3H3/p+1/t13-,14-/m0/s1
InChIKeyYAEDUFNYVDYWSJ-KBPBESRZSA-O
XLogP3.74
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 7412942
(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2183645
(3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium
CID 2182858
1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium
CID 7244695
(3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7413183
2-(2-bromo-6-chloro-4-methylphenoxy)ethanamine
CID 84711241
(3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium
CID 2183526
(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
CID 2300295
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine
CID 2299454
4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2299297
(2R,6R)-4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholin-4-ium
CID 7413076
1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine
CID 2961137

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium?
The IUPAC name of (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium (CID 7412941) is (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium.
What is the SMILES notation for (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium?
The canonical SMILES for (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium is Cc1cc(Cl)c(OCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c(Br)c1.
What is the InChIKey of (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium?
The InChIKey is YAEDUFNYVDYWSJ-KBPBESRZSA-O. The full InChI is InChI=1S/C17H25BrClNO/c1-12-8-15(18)17(16(19)9-12)21-6-4-5-20-10-13(2)7-14(3)11-20/h8-9,13-14H,4-7,10-11H2,1-3H3/p+1/t13-,14-/m0/s1.
What are the key properties of (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium?
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium has a molecular weight of 375.76 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium is sourced from PubChem (CID 7412941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).