1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium

C9H20NO+ — CID 66838713

IUPAC1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
SMILESCC(C)OC[N+]1(C)CCCC1
InChIInChI=1S/C9H20NO/c1-9(2)11-8-10(3)6-4-5-7-10/h9H,4-8H2,1-3H3/q+1
InChIKeyCMNXBLLBDDVRAD-UHFFFAOYSA-N
MW158.26 g/mol
LogP1.61
Rot. Bonds3

About 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium

1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium (PubChem CID 66838713) has the molecular formula C9H20NO+ and a molecular weight of 158.26 g/mol. Its IUPAC name is 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
PubChem CID66838713
Molecular FormulaC9H20NO+
Molecular Weight158.26 g/mol
Exact Mass158.15
IUPAC Name1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
SMILESCC(C)OC[N+]1(C)CCCC1
InChIInChI=1S/C9H20NO/c1-9(2)11-8-10(3)6-4-5-7-10/h9H,4-8H2,1-3H3/q+1
InChIKeyCMNXBLLBDDVRAD-UHFFFAOYSA-N
XLogP1.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.26
LogP ≤ 51.61
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-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium (CID 66838713) is 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium is CC(C)OC[N+]1(C)CCCC1.
What is the InChIKey of 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
The InChIKey is CMNXBLLBDDVRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO/c1-9(2)11-8-10(3)6-4-5-7-10/h9H,4-8H2,1-3H3/q+1.
What are the key properties of 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium has a molecular weight of 158.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium is sourced from PubChem (CID 66838713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).