2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium

C20H38N2O+2 — CID 171628745

IUPAC2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium
SMILESC=CC1CCCC[N+]1(C)CCOCC[N+]1(C)CCCCC1C=C
InChIInChI=1S/C20H38N2O/c1-5-19-11-7-9-13-21(19,3)15-17-23-18-16-22(4)14-10-8-12-20(22)6-2/h5-6,19-20H,1-2,7-18H2,3-4H3/q+2
InChIKeyACYPJTQNQVJUSF-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.37
Rot. Bonds8

About 2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium

2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium (PubChem CID 171628745) has the molecular formula C20H38N2O+2 and a molecular weight of 322.54 g/mol. Its IUPAC name is 2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium
PubChem CID171628745
Molecular FormulaC20H38N2O+2
Molecular Weight322.54 g/mol
Exact Mass322.30
IUPAC Name2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium
SMILESC=CC1CCCC[N+]1(C)CCOCC[N+]1(C)CCCCC1C=C
InChIInChI=1S/C20H38N2O/c1-5-19-11-7-9-13-21(19,3)15-17-23-18-16-22(4)14-10-8-12-20(22)6-2/h5-6,19-20H,1-2,7-18H2,3-4H3/q+2
InChIKeyACYPJTQNQVJUSF-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium?
The IUPAC name of 2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium (CID 171628745) is 2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium.
What is the SMILES notation for 2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium?
The canonical SMILES for 2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium is C=CC1CCCC[N+]1(C)CCOCC[N+]1(C)CCCCC1C=C.
What is the InChIKey of 2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium?
The InChIKey is ACYPJTQNQVJUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O/c1-5-19-11-7-9-13-21(19,3)15-17-23-18-16-22(4)14-10-8-12-20(22)6-2/h5-6,19-20H,1-2,7-18H2,3-4H3/q+2.
What are the key properties of 2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium?
2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium has a molecular weight of 322.54 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-[2-[2-(2-ethenyl-1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]-1-methylpiperidin-1-ium is sourced from PubChem (CID 171628745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).