1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium

C18H30NO+ — CID 2269412

IUPAC1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium
SMILESCc1ccc(OCCCC[NH+]2CCC(C)CC2)cc1C
InChIInChI=1S/C18H29NO/c1-15-8-11-19(12-9-15)10-4-5-13-20-18-7-6-16(2)17(3)14-18/h6-7,14-15H,4-5,8-13H2,1-3H3/p+1
InChIKeyHSPOZVZAAMLVHE-UHFFFAOYSA-O
MW276.44 g/mol
LogP2.78
Rot. Bonds6

About 1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium

1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium (PubChem CID 2269412) has the molecular formula C18H30NO+ and a molecular weight of 276.44 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium
PubChem CID2269412
Molecular FormulaC18H30NO+
Molecular Weight276.44 g/mol
Exact Mass276.23
IUPAC Name1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium
SMILESCc1ccc(OCCCC[NH+]2CCC(C)CC2)cc1C
InChIInChI=1S/C18H29NO/c1-15-8-11-19(12-9-15)10-4-5-13-20-18-7-6-16(2)17(3)14-18/h6-7,14-15H,4-5,8-13H2,1-3H3/p+1
InChIKeyHSPOZVZAAMLVHE-UHFFFAOYSA-O
XLogP2.78
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 52.78
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

4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381393
1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium
CID 2262981
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium
CID 2269003
4-[3-(3,4-dimethylphenoxy)propyl]oxane
CID 165029250
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol
CID 106672455
1,2-dimethyl-4-propoxybenzene
CID 23549082
4-[2-(2-hexoxyethoxy)ethoxy]-1,2-dimethylbenzene
CID 129113813
3-[2-(3,4-dimethylphenoxy)ethyl]azetidine
CID 107391539
(2R,6R)-4-[4-(3,4-dimethylphenoxy)butyl]-2,6-dimethylmorpholine
CID 2184552

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium?
The IUPAC name of 1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium (CID 2269412) is 1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium.
What is the SMILES notation for 1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium?
The canonical SMILES for 1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium is Cc1ccc(OCCCC[NH+]2CCC(C)CC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium?
The InChIKey is HSPOZVZAAMLVHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29NO/c1-15-8-11-19(12-9-15)10-4-5-13-20-18-7-6-16(2)17(3)14-18/h6-7,14-15H,4-5,8-13H2,1-3H3/p+1.
What are the key properties of 1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium?
1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium has a molecular weight of 276.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium is sourced from PubChem (CID 2269412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).