1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium

C17H28NO+ — CID 2057664

IUPAC1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium
SMILESCc1cc(C)c(C)c(OCCCC[NH+]2CCCC2)c1
InChIInChI=1S/C17H27NO/c1-14-12-15(2)16(3)17(13-14)19-11-7-6-10-18-8-4-5-9-18/h12-13H,4-11H2,1-3H3/p+1
InChIKeyZARHSECKCRCLRN-UHFFFAOYSA-O
MW262.42 g/mol
LogP2.45
Rot. Bonds6

About 1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium

1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium (PubChem CID 2057664) has the molecular formula C17H28NO+ and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium
PubChem CID2057664
Molecular FormulaC17H28NO+
Molecular Weight262.42 g/mol
Exact Mass262.22
IUPAC Name1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium
SMILESCc1cc(C)c(C)c(OCCCC[NH+]2CCCC2)c1
InChIInChI=1S/C17H27NO/c1-14-12-15(2)16(3)17(13-14)19-11-7-6-10-18-8-4-5-9-18/h12-13H,4-11H2,1-3H3/p+1
InChIKeyZARHSECKCRCLRN-UHFFFAOYSA-O
XLogP2.45
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.45
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

1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2246495
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428
6-(2,3,5-trimethylphenoxy)hexane-1-thiol
CID 2304768
1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602
1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
CID 2194847
1-[3-(2-chloro-5-methylphenoxy)propyl]piperidin-1-ium
CID 2261807
1-[3-(2,3,5-trimethylphenoxy)propyl]piperidine
CID 2057820
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2296986
1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
CID 2245875
1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
CID 2247168
1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium
CID 2262981

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium?
The IUPAC name of 1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium (CID 2057664) is 1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium is Cc1cc(C)c(C)c(OCCCC[NH+]2CCCC2)c1.
What is the InChIKey of 1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium?
The InChIKey is ZARHSECKCRCLRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO/c1-14-12-15(2)16(3)17(13-14)19-11-7-6-10-18-8-4-5-9-18/h12-13H,4-11H2,1-3H3/p+1.
What are the key properties of 1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium?
1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium has a molecular weight of 262.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium is sourced from PubChem (CID 2057664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).