(3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium

C18H29BrNO+ — CID 2183526

IUPAC(3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium
SMILESCc1cc(C)c(OCCCC[NH+]2CCC[C@H](C)C2)c(Br)c1
InChIInChI=1S/C18H28BrNO/c1-14-7-6-9-20(13-14)8-4-5-10-21-18-16(3)11-15(2)12-17(18)19/h11-12,14H,4-10,13H2,1-3H3/p+1/t14-/m0/s1
InChIKeyURQBIGPVUPCUIG-AWEZNQCLSA-O
MW355.34 g/mol
LogP3.54
Rot. Bonds6

About (3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium

(3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium (PubChem CID 2183526) has the molecular formula C18H29BrNO+ and a molecular weight of 355.34 g/mol. Its IUPAC name is (3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium.

Molecular Properties

Compound Name(3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium
PubChem CID2183526
Molecular FormulaC18H29BrNO+
Molecular Weight355.34 g/mol
Exact Mass354.14
IUPAC Name(3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium
SMILESCc1cc(C)c(OCCCC[NH+]2CCC[C@H](C)C2)c(Br)c1
InChIInChI=1S/C18H28BrNO/c1-14-7-6-9-20(13-14)8-4-5-10-21-18-16(3)11-15(2)12-17(18)19/h11-12,14H,4-10,13H2,1-3H3/p+1/t14-/m0/s1
InChIKeyURQBIGPVUPCUIG-AWEZNQCLSA-O
XLogP3.54
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.54
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)-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
(2R,6R)-4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholin-4-ium
CID 7413076
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium
CID 7412941
(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2181743
(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
CID 2181267
(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2297151
2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379337
3-methyl-1-pentylpiperidin-1-ium fluoride
CID 171569865
1-[2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 2269669
1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2057664

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium?
The IUPAC name of (3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium (CID 2183526) is (3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium.
What is the SMILES notation for (3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium?
The canonical SMILES for (3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium is Cc1cc(C)c(OCCCC[NH+]2CCC[C@H](C)C2)c(Br)c1.
What is the InChIKey of (3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium?
The InChIKey is URQBIGPVUPCUIG-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H28BrNO/c1-14-7-6-9-20(13-14)8-4-5-10-21-18-16(3)11-15(2)12-17(18)19/h11-12,14H,4-10,13H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of (3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium?
(3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium has a molecular weight of 355.34 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium is sourced from PubChem (CID 2183526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).