(1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol

C14H26NO+ — CID 770802

IUPAC(1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol
SMILESC[N+]1([C@@H]2CC[C@H]3CCC[C@@H]2[C@@H]3O)CCCC1
InChIInChI=1S/C14H26NO/c1-15(9-2-3-10-15)13-8-7-11-5-4-6-12(13)14(11)16/h11-14,16H,2-10H2,1H3/q+1/t11-,12+,13-,14-/m1/s1
InChIKeyXPLDIPBUNDHFNG-XJFOESAGSA-N
MW224.37 g/mol
LogP2.17
Rot. Bonds1

About (1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol

(1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol (PubChem CID 770802) has the molecular formula C14H26NO+ and a molecular weight of 224.37 g/mol. Its IUPAC name is (1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol
PubChem CID770802
Molecular FormulaC14H26NO+
Molecular Weight224.37 g/mol
Exact Mass224.20
IUPAC Name(1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol
SMILESC[N+]1([C@@H]2CC[C@H]3CCC[C@@H]2[C@@H]3O)CCCC1
InChIInChI=1S/C14H26NO/c1-15(9-2-3-10-15)13-8-7-11-5-4-6-12(13)14(11)16/h11-14,16H,2-10H2,1H3/q+1/t11-,12+,13-,14-/m1/s1
InChIKeyXPLDIPBUNDHFNG-XJFOESAGSA-N
XLogP2.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.17
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 (1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol (CID 770802) is (1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol is C[N+]1([C@@H]2CC[C@H]3CCC[C@@H]2[C@@H]3O)CCCC1.
What is the InChIKey of (1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol?
The InChIKey is XPLDIPBUNDHFNG-XJFOESAGSA-N. The full InChI is InChI=1S/C14H26NO/c1-15(9-2-3-10-15)13-8-7-11-5-4-6-12(13)14(11)16/h11-14,16H,2-10H2,1H3/q+1/t11-,12+,13-,14-/m1/s1.
What are the key properties of (1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol?
(1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol has a molecular weight of 224.37 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,9R)-2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 770802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).