ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol

C18H42N2O7 — CID 143162247

IUPACethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol
SMILESCC.CN1CC(CO)(CO)C(O)C(CO)(CO)C1.CNCC(CO)COC
InChIInChI=1S/C10H21NO5.C6H15NO2.C2H6/c1-11-2-9(4-12,5-13)8(16)10(3-11,6-14)7-15;1-7-3-6(4-8)5-9-2;1-2/h8,12-16H,2-7H2,1H3;6-8H,3-5H2,1-2H3;1-2H3
InChIKeyGZMOZAPFGGZDAV-UHFFFAOYSA-N
MW398.54 g/mol
LogP-2.28
Rot. Bonds9

About ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol

ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol (PubChem CID 143162247) has the molecular formula C18H42N2O7 and a molecular weight of 398.54 g/mol. Its IUPAC name is ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol.

Molecular Properties

Compound Nameethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol
PubChem CID143162247
Molecular FormulaC18H42N2O7
Molecular Weight398.54 g/mol
Exact Mass398.30
IUPAC Nameethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol
SMILESCC.CN1CC(CO)(CO)C(O)C(CO)(CO)C1.CNCC(CO)COC
InChIInChI=1S/C10H21NO5.C6H15NO2.C2H6/c1-11-2-9(4-12,5-13)8(16)10(3-11,6-14)7-15;1-7-3-6(4-8)5-9-2;1-2/h8,12-16H,2-7H2,1H3;6-8H,3-5H2,1-2H3;1-2H3
InChIKeyGZMOZAPFGGZDAV-UHFFFAOYSA-N
XLogP-2.28
TPSA145.88 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 5-2.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol?
The IUPAC name of ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol (CID 143162247) is ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol.
What is the SMILES notation for ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol?
The canonical SMILES for ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol is CC.CN1CC(CO)(CO)C(O)C(CO)(CO)C1.CNCC(CO)COC.
What is the InChIKey of ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol?
The InChIKey is GZMOZAPFGGZDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO5.C6H15NO2.C2H6/c1-11-2-9(4-12,5-13)8(16)10(3-11,6-14)7-15;1-7-3-6(4-8)5-9-2;1-2/h8,12-16H,2-7H2,1H3;6-8H,3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol?
ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol has a molecular weight of 398.54 g/mol, XLogP of -2.28, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(methoxymethyl)-3-(methylamino)propan-1-ol;3,3,5,5-tetrakis(hydroxymethyl)-1-methylpiperidin-4-ol is sourced from PubChem (CID 143162247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).