4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol

C11H23N2O+ — CID 68586806

IUPAC4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol
SMILESC[N+]1(CC2(O)CCNCC2)CCCC1
InChIInChI=1S/C11H23N2O/c1-13(8-2-3-9-13)10-11(14)4-6-12-7-5-11/h12,14H,2-10H2,1H3/q+1
InChIKeyHYVFAMKECUVBLR-UHFFFAOYSA-N
MW199.32 g/mol
LogP0.34
Rot. Bonds2

About 4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol

4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol (PubChem CID 68586806) has the molecular formula C11H23N2O+ and a molecular weight of 199.32 g/mol. Its IUPAC name is 4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol
PubChem CID68586806
Molecular FormulaC11H23N2O+
Molecular Weight199.32 g/mol
Exact Mass199.18
IUPAC Name4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol
SMILESC[N+]1(CC2(O)CCNCC2)CCCC1
InChIInChI=1S/C11H23N2O/c1-13(8-2-3-9-13)10-11(14)4-6-12-7-5-11/h12,14H,2-10H2,1H3/q+1
InChIKeyHYVFAMKECUVBLR-UHFFFAOYSA-N
XLogP0.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 50.34
H-Bond Donors ≤ 52
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 4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol?
The IUPAC name of 4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol (CID 68586806) is 4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol?
The canonical SMILES for 4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol is C[N+]1(CC2(O)CCNCC2)CCCC1.
What is the InChIKey of 4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol?
The InChIKey is HYVFAMKECUVBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N2O/c1-13(8-2-3-9-13)10-11(14)4-6-12-7-5-11/h12,14H,2-10H2,1H3/q+1.
What are the key properties of 4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol?
4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol has a molecular weight of 199.32 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 68586806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).