1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol

C21H40N2O+2 — CID 174353754

IUPAC1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol
SMILESC=C[N+]1(C)CCCCC1CCC(O)CCC1CCCC[N+]1(C)C=C
InChIInChI=1S/C21H40N2O/c1-5-22(3)17-9-7-11-19(22)13-15-21(24)16-14-20-12-8-10-18-23(20,4)6-2/h5-6,19-21,24H,1-2,7-18H2,3-4H3/q+2
InChIKeyVWERTNYZLFERBB-UHFFFAOYSA-N
MW336.56 g/mol
LogP4.19
Rot. Bonds8

About 1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol

1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol (PubChem CID 174353754) has the molecular formula C21H40N2O+2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol.

Molecular Properties

Compound Name1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol
PubChem CID174353754
Molecular FormulaC21H40N2O+2
Molecular Weight336.56 g/mol
Exact Mass336.31
IUPAC Name1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol
SMILESC=C[N+]1(C)CCCCC1CCC(O)CCC1CCCC[N+]1(C)C=C
InChIInChI=1S/C21H40N2O/c1-5-22(3)17-9-7-11-19(22)13-15-21(24)16-14-20-12-8-10-18-23(20,4)6-2/h5-6,19-21,24H,1-2,7-18H2,3-4H3/q+2
InChIKeyVWERTNYZLFERBB-UHFFFAOYSA-N
XLogP4.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol?
The IUPAC name of 1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol (CID 174353754) is 1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol.
What is the SMILES notation for 1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol?
The canonical SMILES for 1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol is C=C[N+]1(C)CCCCC1CCC(O)CCC1CCCC[N+]1(C)C=C.
What is the InChIKey of 1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol?
The InChIKey is VWERTNYZLFERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O/c1-5-22(3)17-9-7-11-19(22)13-15-21(24)16-14-20-12-8-10-18-23(20,4)6-2/h5-6,19-21,24H,1-2,7-18H2,3-4H3/q+2.
What are the key properties of 1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol?
1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol has a molecular weight of 336.56 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(1-ethenyl-1-methylpiperidin-1-ium-2-yl)pentan-3-ol is sourced from PubChem (CID 174353754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).