1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium

C19H32NO2+ — CID 2296483

IUPAC1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
SMILESCc1cccc(C(C)(C)C)c1OCCOCC[NH+]1CCCC1
InChIInChI=1S/C19H31NO2/c1-16-8-7-9-17(19(2,3)4)18(16)22-15-14-21-13-12-20-10-5-6-11-20/h7-9H,5-6,10-15H2,1-4H3/p+1
InChIKeyUXUBTDNKBPEAQW-UHFFFAOYSA-O
MW306.47 g/mol
LogP2.37
Rot. Bonds7

About 1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium

1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium (PubChem CID 2296483) has the molecular formula C19H32NO2+ and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
PubChem CID2296483
Molecular FormulaC19H32NO2+
Molecular Weight306.47 g/mol
Exact Mass306.24
IUPAC Name1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
SMILESCc1cccc(C(C)(C)C)c1OCCOCC[NH+]1CCCC1
InChIInChI=1S/C19H31NO2/c1-16-8-7-9-17(19(2,3)4)18(16)22-15-14-21-13-12-20-10-5-6-11-20/h7-9H,5-6,10-15H2,1-4H3/p+1
InChIKeyUXUBTDNKBPEAQW-UHFFFAOYSA-O
XLogP2.37
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium?
The IUPAC name of 1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium (CID 2296483) is 1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium is Cc1cccc(C(C)(C)C)c1OCCOCC[NH+]1CCCC1.
What is the InChIKey of 1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium?
The InChIKey is UXUBTDNKBPEAQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H31NO2/c1-16-8-7-9-17(19(2,3)4)18(16)22-15-14-21-13-12-20-10-5-6-11-20/h7-9H,5-6,10-15H2,1-4H3/p+1.
What are the key properties of 1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium?
1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium has a molecular weight of 306.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium is sourced from PubChem (CID 2296483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).