2-(1-methylpyrrolidin-1-ium-1-yl)ethanol

C7H16NO+ — CID 3031616

IUPAC2-(1-methylpyrrolidin-1-ium-1-yl)ethanol
SMILESC[N+]1(CCO)CCCC1
InChIInChI=1S/C7H16NO/c1-8(6-7-9)4-2-3-5-8/h9H,2-7H2,1H3/q+1
InChIKeyLDJQSBUDLXCWRU-UHFFFAOYSA-N
MW130.21 g/mol
LogP0.22
Rot. Bonds2

About 2-(1-methylpyrrolidin-1-ium-1-yl)ethanol

2-(1-methylpyrrolidin-1-ium-1-yl)ethanol (PubChem CID 3031616) has the molecular formula C7H16NO+ and a molecular weight of 130.21 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-1-ium-1-yl)ethanol
PubChem CID3031616
Molecular FormulaC7H16NO+
Molecular Weight130.21 g/mol
Exact Mass130.12
IUPAC Name2-(1-methylpyrrolidin-1-ium-1-yl)ethanol
SMILESC[N+]1(CCO)CCCC1
InChIInChI=1S/C7H16NO/c1-8(6-7-9)4-2-3-5-8/h9H,2-7H2,1H3/q+1
InChIKeyLDJQSBUDLXCWRU-UHFFFAOYSA-N
XLogP0.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 50.22
H-Bond Donors ≤ 51
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 2-(1-methylpyrrolidin-1-ium-1-yl)ethanol?
The IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)ethanol (CID 3031616) is 2-(1-methylpyrrolidin-1-ium-1-yl)ethanol.
What is the SMILES notation for 2-(1-methylpyrrolidin-1-ium-1-yl)ethanol?
The canonical SMILES for 2-(1-methylpyrrolidin-1-ium-1-yl)ethanol is C[N+]1(CCO)CCCC1.
What is the InChIKey of 2-(1-methylpyrrolidin-1-ium-1-yl)ethanol?
The InChIKey is LDJQSBUDLXCWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO/c1-8(6-7-9)4-2-3-5-8/h9H,2-7H2,1H3/q+1.
What are the key properties of 2-(1-methylpyrrolidin-1-ium-1-yl)ethanol?
2-(1-methylpyrrolidin-1-ium-1-yl)ethanol has a molecular weight of 130.21 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-1-ium-1-yl)ethanol is sourced from PubChem (CID 3031616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).