2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane

C18H39N2O+ — CID 171641741

IUPAC2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane
SMILESCC.CNCCC1CCC(OC2CC[N+](C)(C)CC2)CC1
InChIInChI=1S/C16H33N2O.C2H6/c1-17-11-8-14-4-6-15(7-5-14)19-16-9-12-18(2,3)13-10-16;1-2/h14-17H,4-13H2,1-3H3;1-2H3/q+1;
InChIKeyRERPYAGNJQXPRL-UHFFFAOYSA-N
MW299.52 g/mol
LogP3.44
Rot. Bonds5

About 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane

2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane (PubChem CID 171641741) has the molecular formula C18H39N2O+ and a molecular weight of 299.52 g/mol. Its IUPAC name is 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane.

Molecular Properties

Compound Name2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane
PubChem CID171641741
Molecular FormulaC18H39N2O+
Molecular Weight299.52 g/mol
Exact Mass299.31
IUPAC Name2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane
SMILESCC.CNCCC1CCC(OC2CC[N+](C)(C)CC2)CC1
InChIInChI=1S/C16H33N2O.C2H6/c1-17-11-8-14-4-6-15(7-5-14)19-16-9-12-18(2,3)13-10-16;1-2/h14-17H,4-13H2,1-3H3;1-2H3/q+1;
InChIKeyRERPYAGNJQXPRL-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane?
The IUPAC name of 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane (CID 171641741) is 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane.
What is the SMILES notation for 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane?
The canonical SMILES for 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane is CC.CNCCC1CCC(OC2CC[N+](C)(C)CC2)CC1.
What is the InChIKey of 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane?
The InChIKey is RERPYAGNJQXPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N2O.C2H6/c1-17-11-8-14-4-6-15(7-5-14)19-16-9-12-18(2,3)13-10-16;1-2/h14-17H,4-13H2,1-3H3;1-2H3/q+1;.
What are the key properties of 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane?
2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane has a molecular weight of 299.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane is sourced from PubChem (CID 171641741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).