2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide

C13H24INO — CID 12004722

IUPAC2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide
SMILESC[N+]1(C2CCC3CCC2C3O)CCCC1.[I-]
InChIInChI=1S/C13H24NO.HI/c1-14(8-2-3-9-14)12-7-5-10-4-6-11(12)13(10)15;/h10-13,15H,2-9H2,1H3;1H/q+1;/p-1
InChIKeyKRSGNCPPKHJNMV-UHFFFAOYSA-M
MW337.25 g/mol
LogP-1.22
Rot. Bonds1

About 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide

2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide (PubChem CID 12004722) has the molecular formula C13H24INO and a molecular weight of 337.25 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide
PubChem CID12004722
Molecular FormulaC13H24INO
Molecular Weight337.25 g/mol
Exact Mass337.09
IUPAC Name2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide
SMILESC[N+]1(C2CCC3CCC2C3O)CCCC1.[I-]
InChIInChI=1S/C13H24NO.HI/c1-14(8-2-3-9-14)12-7-5-10-4-6-11(12)13(10)15;/h10-13,15H,2-9H2,1H3;1H/q+1;/p-1
InChIKeyKRSGNCPPKHJNMV-UHFFFAOYSA-M
XLogP-1.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide?
The IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide (CID 12004722) is 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide.
What is the SMILES notation for 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide?
The canonical SMILES for 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide is C[N+]1(C2CCC3CCC2C3O)CCCC1.[I-].
What is the InChIKey of 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide?
The InChIKey is KRSGNCPPKHJNMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24NO.HI/c1-14(8-2-3-9-14)12-7-5-10-4-6-11(12)13(10)15;/h10-13,15H,2-9H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide?
2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide has a molecular weight of 337.25 g/mol, XLogP of -1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.1]octan-8-ol iodide is sourced from PubChem (CID 12004722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).