1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol

C22H44N2O+2 — CID 171628739

IUPAC1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol
SMILESC=CC1CCCC[N+]1(C)CCC(O)CC[N+]1(C)CCCCC1CCC
InChIInChI=1S/C22H44N2O/c1-5-11-21-13-8-10-17-24(21,4)19-15-22(25)14-18-23(3)16-9-7-12-20(23)6-2/h6,20-22,25H,2,5,7-19H2,1,3-4H3/q+2
InChIKeyAXARBAULMGWZJG-UHFFFAOYSA-N
MW352.61 g/mol
LogP4.11
Rot. Bonds9

About 1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol

1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol (PubChem CID 171628739) has the molecular formula C22H44N2O+2 and a molecular weight of 352.61 g/mol. Its IUPAC name is 1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol.

Molecular Properties

Compound Name1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol
PubChem CID171628739
Molecular FormulaC22H44N2O+2
Molecular Weight352.61 g/mol
Exact Mass352.34
IUPAC Name1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol
SMILESC=CC1CCCC[N+]1(C)CCC(O)CC[N+]1(C)CCCCC1CCC
InChIInChI=1S/C22H44N2O/c1-5-11-21-13-8-10-17-24(21,4)19-15-22(25)14-18-23(3)16-9-7-12-20(23)6-2/h6,20-22,25H,2,5,7-19H2,1,3-4H3/q+2
InChIKeyAXARBAULMGWZJG-UHFFFAOYSA-N
XLogP4.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol?
The IUPAC name of 1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol (CID 171628739) is 1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol.
What is the SMILES notation for 1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol?
The canonical SMILES for 1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol is C=CC1CCCC[N+]1(C)CCC(O)CC[N+]1(C)CCCCC1CCC.
What is the InChIKey of 1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol?
The InChIKey is AXARBAULMGWZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O/c1-5-11-21-13-8-10-17-24(21,4)19-15-22(25)14-18-23(3)16-9-7-12-20(23)6-2/h6,20-22,25H,2,5,7-19H2,1,3-4H3/q+2.
What are the key properties of 1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol?
1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol has a molecular weight of 352.61 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)-5-(1-methyl-2-propylpiperidin-1-ium-1-yl)pentan-3-ol is sourced from PubChem (CID 171628739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).