1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol

C23H44N2O+2 — CID 171628645

IUPAC1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol
SMILESC=CC[N+]1(C)CCCCC1CCC(O)CCC1CCCC[N+]1(C)CC=C
InChIInChI=1S/C23H44N2O/c1-5-17-24(3)19-9-7-11-21(24)13-15-23(26)16-14-22-12-8-10-20-25(22,4)18-6-2/h5-6,21-23,26H,1-2,7-20H2,3-4H3/q+2
InChIKeyOBCULLFEBFOMFG-UHFFFAOYSA-N
MW364.62 g/mol
LogP4.28
Rot. Bonds10

About 1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol

1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol (PubChem CID 171628645) has the molecular formula C23H44N2O+2 and a molecular weight of 364.62 g/mol. Its IUPAC name is 1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol.

Molecular Properties

Compound Name1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol
PubChem CID171628645
Molecular FormulaC23H44N2O+2
Molecular Weight364.62 g/mol
Exact Mass364.34
IUPAC Name1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol
SMILESC=CC[N+]1(C)CCCCC1CCC(O)CCC1CCCC[N+]1(C)CC=C
InChIInChI=1S/C23H44N2O/c1-5-17-24(3)19-9-7-11-21(24)13-15-23(26)16-14-22-12-8-10-20-25(22,4)18-6-2/h5-6,21-23,26H,1-2,7-20H2,3-4H3/q+2
InChIKeyOBCULLFEBFOMFG-UHFFFAOYSA-N
XLogP4.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 54.28
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 1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol?
The IUPAC name of 1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol (CID 171628645) is 1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol.
What is the SMILES notation for 1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol?
The canonical SMILES for 1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol is C=CC[N+]1(C)CCCCC1CCC(O)CCC1CCCC[N+]1(C)CC=C.
What is the InChIKey of 1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol?
The InChIKey is OBCULLFEBFOMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O/c1-5-17-24(3)19-9-7-11-21(24)13-15-23(26)16-14-22-12-8-10-20-25(22,4)18-6-2/h5-6,21-23,26H,1-2,7-20H2,3-4H3/q+2.
What are the key properties of 1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol?
1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol has a molecular weight of 364.62 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol is sourced from PubChem (CID 171628645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).