2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium

C20H37N2+ — CID 59709288

IUPAC2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium
SMILESCN(CC[N+](C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C20H37N2/c1-19(2,3)16-11-12-18(17(15-16)20(4,5)6)21(7)13-14-22(8,9)10/h11-12,15H,13-14H2,1-10H3/q+1
InChIKeyLJZADEOSZMPXTK-UHFFFAOYSA-N
MW305.53 g/mol
LogP4.42
Rot. Bonds4

About 2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium

2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium (PubChem CID 59709288) has the molecular formula C20H37N2+ and a molecular weight of 305.53 g/mol. Its IUPAC name is 2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium
PubChem CID59709288
Molecular FormulaC20H37N2+
Molecular Weight305.53 g/mol
Exact Mass305.30
IUPAC Name2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium
SMILESCN(CC[N+](C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C20H37N2/c1-19(2,3)16-11-12-18(17(15-16)20(4,5)6)21(7)13-14-22(8,9)10/h11-12,15H,13-14H2,1-10H3/q+1
InChIKeyLJZADEOSZMPXTK-UHFFFAOYSA-N
XLogP4.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium?
The IUPAC name of 2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium (CID 59709288) is 2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium.
What is the SMILES notation for 2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium?
The canonical SMILES for 2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium is CN(CC[N+](C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium?
The InChIKey is LJZADEOSZMPXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N2/c1-19(2,3)16-11-12-18(17(15-16)20(4,5)6)21(7)13-14-22(8,9)10/h11-12,15H,13-14H2,1-10H3/q+1.
What are the key properties of 2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium?
2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium has a molecular weight of 305.53 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-ditert-butyl-N-methylanilino)ethyl-trimethylazanium is sourced from PubChem (CID 59709288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).