2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide

C14H26INO — CID 12004735

IUPAC2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide
SMILESC[N+]1(C2CCC3CCCC2C3O)CCCC1.[I-]
InChIInChI=1S/C14H26NO.HI/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;1H/q+1;/p-1
InChIKeyKBQOPTNGASKEMJ-UHFFFAOYSA-M
MW351.27 g/mol
LogP-0.83
Rot. Bonds1

About 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide

2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide (PubChem CID 12004735) has the molecular formula C14H26INO and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide
PubChem CID12004735
Molecular FormulaC14H26INO
Molecular Weight351.27 g/mol
Exact Mass351.11
IUPAC Name2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide
SMILESC[N+]1(C2CCC3CCCC2C3O)CCCC1.[I-]
InChIInChI=1S/C14H26NO.HI/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;1H/q+1;/p-1
InChIKeyKBQOPTNGASKEMJ-UHFFFAOYSA-M
XLogP-0.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 5-0.83
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[3.3.1]nonan-9-ol iodide?
The IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide (CID 12004735) is 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide.
What is the SMILES notation for 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide?
The canonical SMILES for 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide is C[N+]1(C2CCC3CCCC2C3O)CCCC1.[I-].
What is the InChIKey of 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide?
The InChIKey is KBQOPTNGASKEMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26NO.HI/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;1H/q+1;/p-1.
What are the key properties of 2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide?
2-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol iodide has a molecular weight of 351.27 g/mol, XLogP of -0.83, 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[3.3.1]nonan-9-ol iodide is sourced from PubChem (CID 12004735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).