Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium

Name: Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₃₈NO₂+ — CID 43842249

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium

SMILESCC[N+](C)(C)CC(O)COc1ccc(C(C)(C)CC(C)(C)C)cc1

InChIInChI=1S/C21H38NO2/c1-9-22(7,8)14-18(23)15-24-19-12-10-17(11-13-19)21(5,6)16-20(2,3)4/h10-13,18,23H,9,14-16H2,1-8H3/q+1

InChIKeyURHWABGLMQYBND-UHFFFAOYSA-N

MW336.54 g/mol

LogP4.24

Rot. Bonds8

About Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium

Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium (PubChem CID 43842249) has the molecular formula C₂₁H₃₈NO₂+ and a molecular weight of 336.54 g/mol. Its IUPAC name is ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium.

Molecular Properties

Compound Name	Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium
PubChem CID	43842249
Molecular Formula	C₂₁H₃₈NO₂+
Molecular Weight	336.54 g/mol
Exact Mass	336.29
IUPAC Name	ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium
SMILES	CC[N+](C)(C)CC(O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChI	InChI=1S/C21H38NO2/c1-9-22(7,8)14-18(23)15-24-19-12-10-17(11-13-19)21(5,6)16-20(2,3)4/h10-13,18,23H,9,14-16H2,1-8H3/q+1
InChIKey	URHWABGLMQYBND-UHFFFAOYSA-N
XLogP	4.24
TPSA	29.46 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	8
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.54
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium?

The IUPAC name of Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium (CID 43842249) is ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium.

What is the SMILES notation for Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium?

The canonical SMILES for Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium is CC[N+](C)(C)CC(O)COc1ccc(C(C)(C)CC(C)(C)C)cc1.

What is the InChIKey of Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium?

The InChIKey is URHWABGLMQYBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38NO2/c1-9-22(7,8)14-18(23)15-24-19-12-10-17(11-13-19)21(5,6)16-20(2,3)4/h10-13,18,23H,9,14-16H2,1-8H3/q+1.

What are the key properties of Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium?

Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium has a molecular weight of 336.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium is sourced from PubChem (CID 43842249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 43842249 — identifiers, structure, computed properties (public domain)

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