2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol

C18H41N3O3 — CID 175722922

IUPAC2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol
SMILESCCN(CC)C(CC(CO)(CO)CO)(N(CC)CC)N(CC)CC
InChIInChI=1S/C18H41N3O3/c1-7-19(8-2)18(20(9-3)10-4,21(11-5)12-6)13-17(14-22,15-23)16-24/h22-24H,7-16H2,1-6H3
InChIKeyDBZDQBRTTVJSBJ-UHFFFAOYSA-N
MW347.54 g/mol
LogP1.02
Rot. Bonds14

About 2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol

2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol (PubChem CID 175722922) has the molecular formula C18H41N3O3 and a molecular weight of 347.54 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol
PubChem CID175722922
Molecular FormulaC18H41N3O3
Molecular Weight347.54 g/mol
Exact Mass347.31
IUPAC Name2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol
SMILESCCN(CC)C(CC(CO)(CO)CO)(N(CC)CC)N(CC)CC
InChIInChI=1S/C18H41N3O3/c1-7-19(8-2)18(20(9-3)10-4,21(11-5)12-6)13-17(14-22,15-23)16-24/h22-24H,7-16H2,1-6H3
InChIKeyDBZDQBRTTVJSBJ-UHFFFAOYSA-N
XLogP1.02
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol (CID 175722922) is 2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol is CCN(CC)C(CC(CO)(CO)CO)(N(CC)CC)N(CC)CC.
What is the InChIKey of 2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol?
The InChIKey is DBZDQBRTTVJSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H41N3O3/c1-7-19(8-2)18(20(9-3)10-4,21(11-5)12-6)13-17(14-22,15-23)16-24/h22-24H,7-16H2,1-6H3.
What are the key properties of 2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol has a molecular weight of 347.54 g/mol, XLogP of 1.02, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol is sourced from PubChem (CID 175722922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).