1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium

C9H20NO+ — CID 58400622

IUPAC1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium
SMILESCOCCC[N+]1(C)CCCC1
InChIInChI=1S/C9H20NO/c1-10(6-3-4-7-10)8-5-9-11-2/h3-9H2,1-2H3/q+1
InChIKeyNZKWHKLJRYWORK-UHFFFAOYSA-N
MW158.26 g/mol
LogP1.26
Rot. Bonds4

About 1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium

1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium (PubChem CID 58400622) has the molecular formula C9H20NO+ and a molecular weight of 158.26 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium
PubChem CID58400622
Molecular FormulaC9H20NO+
Molecular Weight158.26 g/mol
Exact Mass158.15
IUPAC Name1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium
SMILESCOCCC[N+]1(C)CCCC1
InChIInChI=1S/C9H20NO/c1-10(6-3-4-7-10)8-5-9-11-2/h3-9H2,1-2H3/q+1
InChIKeyNZKWHKLJRYWORK-UHFFFAOYSA-N
XLogP1.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium (CID 58400622) is 1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium is COCCC[N+]1(C)CCCC1.
What is the InChIKey of 1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium?
The InChIKey is NZKWHKLJRYWORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO/c1-10(6-3-4-7-10)8-5-9-11-2/h3-9H2,1-2H3/q+1.
What are the key properties of 1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium?
1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium has a molecular weight of 158.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 58400622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).