1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium

C10H22NO+ — CID 66652664

IUPAC1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium
SMILESCCCOCC[N+]1(C)CCCC1
InChIInChI=1S/C10H22NO/c1-3-9-12-10-8-11(2)6-4-5-7-11/h3-10H2,1-2H3/q+1
InChIKeyBZZKRSZKOPTFHH-UHFFFAOYSA-N
MW172.29 g/mol
LogP1.65
Rot. Bonds5

About 1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium

1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium (PubChem CID 66652664) has the molecular formula C10H22NO+ and a molecular weight of 172.29 g/mol. Its IUPAC name is 1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium
PubChem CID66652664
Molecular FormulaC10H22NO+
Molecular Weight172.29 g/mol
Exact Mass172.17
IUPAC Name1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium
SMILESCCCOCC[N+]1(C)CCCC1
InChIInChI=1S/C10H22NO/c1-3-9-12-10-8-11(2)6-4-5-7-11/h3-10H2,1-2H3/q+1
InChIKeyBZZKRSZKOPTFHH-UHFFFAOYSA-N
XLogP1.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-(2-propoxyethyl)piperidin-1-ium
CID 69235309
1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
CID 3048564
1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium
CID 19965857
1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide
CID 138687378
1-methyl-1-propylpiperidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 160666992
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate
CID 44612949
1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide
CID 3025137
2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
CID 10716972

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium (CID 66652664) is 1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium is CCCOCC[N+]1(C)CCCC1.
What is the InChIKey of 1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium?
The InChIKey is BZZKRSZKOPTFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO/c1-3-9-12-10-8-11(2)6-4-5-7-11/h3-10H2,1-2H3/q+1.
What are the key properties of 1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium?
1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium has a molecular weight of 172.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium is sourced from PubChem (CID 66652664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).