3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol

C16H34NO+ — CID 123297412

IUPAC3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)CC1C[N+](C)(C)CC1CC(C)(C)CO
InChIInChI=1S/C16H34NO/c1-15(2,3)8-13-10-17(6,7)11-14(13)9-16(4,5)12-18/h13-14,18H,8-12H2,1-7H3/q+1
InChIKeyCJGMYIQCXGWJNM-UHFFFAOYSA-N
MW256.45 g/mol
LogP3.15
Rot. Bonds4

About 3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol

3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol (PubChem CID 123297412) has the molecular formula C16H34NO+ and a molecular weight of 256.45 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol
PubChem CID123297412
Molecular FormulaC16H34NO+
Molecular Weight256.45 g/mol
Exact Mass256.26
IUPAC Name3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)CC1C[N+](C)(C)CC1CC(C)(C)CO
InChIInChI=1S/C16H34NO/c1-15(2,3)8-13-10-17(6,7)11-14(13)9-16(4,5)12-18/h13-14,18H,8-12H2,1-7H3/q+1
InChIKeyCJGMYIQCXGWJNM-UHFFFAOYSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.45
LogP ≤ 53.15
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 3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol (CID 123297412) is 3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol is CC(C)(C)CC1C[N+](C)(C)CC1CC(C)(C)CO.
What is the InChIKey of 3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is CJGMYIQCXGWJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34NO/c1-15(2,3)8-13-10-17(6,7)11-14(13)9-16(4,5)12-18/h13-14,18H,8-12H2,1-7H3/q+1.
What are the key properties of 3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol?
3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 256.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 123297412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).