3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium

C22H48N3O2+ — CID 142844368

IUPAC3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium
SMILESCCC1(C)CCC(C)C(C)(CC)N1OC(C)C(O)NCCC[N+](C)(C)CC
InChIInChI=1S/C22H48N3O2/c1-10-21(6)15-14-18(4)22(7,11-2)24(21)27-19(5)20(26)23-16-13-17-25(8,9)12-3/h18-20,23,26H,10-17H2,1-9H3/q+1
InChIKeyQWTJBPVRVVWJCQ-UHFFFAOYSA-N
MW386.65 g/mol
LogP3.77
Rot. Bonds11

About 3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium

3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium (PubChem CID 142844368) has the molecular formula C22H48N3O2+ and a molecular weight of 386.65 g/mol. Its IUPAC name is 3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium
PubChem CID142844368
Molecular FormulaC22H48N3O2+
Molecular Weight386.65 g/mol
Exact Mass386.37
IUPAC Name3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium
SMILESCCC1(C)CCC(C)C(C)(CC)N1OC(C)C(O)NCCC[N+](C)(C)CC
InChIInChI=1S/C22H48N3O2/c1-10-21(6)15-14-18(4)22(7,11-2)24(21)27-19(5)20(26)23-16-13-17-25(8,9)12-3/h18-20,23,26H,10-17H2,1-9H3/q+1
InChIKeyQWTJBPVRVVWJCQ-UHFFFAOYSA-N
XLogP3.77
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium?
The IUPAC name of 3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium (CID 142844368) is 3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium.
What is the SMILES notation for 3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium?
The canonical SMILES for 3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium is CCC1(C)CCC(C)C(C)(CC)N1OC(C)C(O)NCCC[N+](C)(C)CC.
What is the InChIKey of 3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium?
The InChIKey is QWTJBPVRVVWJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N3O2/c1-10-21(6)15-14-18(4)22(7,11-2)24(21)27-19(5)20(26)23-16-13-17-25(8,9)12-3/h18-20,23,26H,10-17H2,1-9H3/q+1.
What are the key properties of 3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium?
3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium has a molecular weight of 386.65 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)oxy-1-hydroxypropyl]amino]propyl-ethyl-dimethylazanium is sourced from PubChem (CID 142844368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).