1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium

C10H22NO+ — CID 176587020

IUPAC1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium
SMILESCC(C)(C)OC1CC[N+](C)(C)C1
InChIInChI=1S/C10H22NO/c1-10(2,3)12-9-6-7-11(4,5)8-9/h9H,6-8H2,1-5H3/q+1
InChIKeyLMDXBUOZCMHNDO-UHFFFAOYSA-N
MW172.29 g/mol
LogP1.65
Rot. Bonds1

About 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium

1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium (PubChem CID 176587020) has the molecular formula C10H22NO+ and a molecular weight of 172.29 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium
PubChem CID176587020
Molecular FormulaC10H22NO+
Molecular Weight172.29 g/mol
Exact Mass172.17
IUPAC Name1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium
SMILESCC(C)(C)OC1CC[N+](C)(C)C1
InChIInChI=1S/C10H22NO/c1-10(2,3)12-9-6-7-11(4,5)8-9/h9H,6-8H2,1-5H3/q+1
InChIKeyLMDXBUOZCMHNDO-UHFFFAOYSA-N
XLogP1.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
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 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium?
The IUPAC name of 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium (CID 176587020) is 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium.
What is the SMILES notation for 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium?
The canonical SMILES for 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium is CC(C)(C)OC1CC[N+](C)(C)C1.
What is the InChIKey of 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium?
The InChIKey is LMDXBUOZCMHNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO/c1-10(2,3)12-9-6-7-11(4,5)8-9/h9H,6-8H2,1-5H3/q+1.
What are the key properties of 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium?
1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium has a molecular weight of 172.29 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium is sourced from PubChem (CID 176587020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).