1-methyl-1-propan-2-ylpyrrolidin-1-ium

C8H18N+ — CID 21129355

IUPAC1-methyl-1-propan-2-ylpyrrolidin-1-ium
SMILESCC(C)[N+]1(C)CCCC1
InChIInChI=1S/C8H18N/c1-8(2)9(3)6-4-5-7-9/h8H,4-7H2,1-3H3/q+1
InChIKeyZYGPUMRLXMRDPE-UHFFFAOYSA-N
MW128.24 g/mol
LogP1.64
Rot. Bonds1

About 1-methyl-1-propan-2-ylpyrrolidin-1-ium

1-methyl-1-propan-2-ylpyrrolidin-1-ium (PubChem CID 21129355) has the molecular formula C8H18N+ and a molecular weight of 128.24 g/mol. Its IUPAC name is 1-methyl-1-propan-2-ylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-propan-2-ylpyrrolidin-1-ium
PubChem CID21129355
Molecular FormulaC8H18N+
Molecular Weight128.24 g/mol
Exact Mass128.14
IUPAC Name1-methyl-1-propan-2-ylpyrrolidin-1-ium
SMILESCC(C)[N+]1(C)CCCC1
InChIInChI=1S/C8H18N/c1-8(2)9(3)6-4-5-7-9/h8H,4-7H2,1-3H3/q+1
InChIKeyZYGPUMRLXMRDPE-UHFFFAOYSA-N
XLogP1.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 51.64
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-methyl-1-propan-2-ylpyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-propan-2-ylpyrrolidin-1-ium (CID 21129355) is 1-methyl-1-propan-2-ylpyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-propan-2-ylpyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-propan-2-ylpyrrolidin-1-ium is CC(C)[N+]1(C)CCCC1.
What is the InChIKey of 1-methyl-1-propan-2-ylpyrrolidin-1-ium?
The InChIKey is ZYGPUMRLXMRDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N/c1-8(2)9(3)6-4-5-7-9/h8H,4-7H2,1-3H3/q+1.
What are the key properties of 1-methyl-1-propan-2-ylpyrrolidin-1-ium?
1-methyl-1-propan-2-ylpyrrolidin-1-ium has a molecular weight of 128.24 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-propan-2-ylpyrrolidin-1-ium is sourced from PubChem (CID 21129355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).