1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium

C12H26N+ — CID 131972497

IUPAC1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium
SMILESCC(C)[N+]1(CC(C)(C)C)CCCC1
InChIInChI=1S/C12H26N/c1-11(2)13(8-6-7-9-13)10-12(3,4)5/h11H,6-10H2,1-5H3/q+1
InChIKeyKATRGLKQFRYERP-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.05
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium

1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium (PubChem CID 131972497) has the molecular formula C12H26N+ and a molecular weight of 184.35 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium
PubChem CID131972497
Molecular FormulaC12H26N+
Molecular Weight184.35 g/mol
Exact Mass184.21
IUPAC Name1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium
SMILESCC(C)[N+]1(CC(C)(C)C)CCCC1
InChIInChI=1S/C12H26N/c1-11(2)13(8-6-7-9-13)10-12(3,4)5/h11H,6-10H2,1-5H3/q+1
InChIKeyKATRGLKQFRYERP-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium?
The IUPAC name of 1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium (CID 131972497) is 1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium?
The canonical SMILES for 1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium is CC(C)[N+]1(CC(C)(C)C)CCCC1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium?
The InChIKey is KATRGLKQFRYERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N/c1-11(2)13(8-6-7-9-13)10-12(3,4)5/h11H,6-10H2,1-5H3/q+1.
What are the key properties of 1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium?
1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium has a molecular weight of 184.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium is sourced from PubChem (CID 131972497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).