1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide

C8H18BrNO — CID 23116112

IUPAC1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide
SMILESCOC(C)[N+]1(C)CCCC1.[Br-]
InChIInChI=1S/C8H18NO.BrH/c1-8(10-3)9(2)6-4-5-7-9;/h8H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyQHANZQDPOBIPFI-UHFFFAOYSA-M
MW224.14 g/mol
LogP-1.78
Rot. Bonds2

About 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide

1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide (PubChem CID 23116112) has the molecular formula C8H18BrNO and a molecular weight of 224.14 g/mol. Its IUPAC name is 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide.

Molecular Properties

Compound Name1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide
PubChem CID23116112
Molecular FormulaC8H18BrNO
Molecular Weight224.14 g/mol
Exact Mass223.06
IUPAC Name1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide
SMILESCOC(C)[N+]1(C)CCCC1.[Br-]
InChIInChI=1S/C8H18NO.BrH/c1-8(10-3)9(2)6-4-5-7-9;/h8H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyQHANZQDPOBIPFI-UHFFFAOYSA-M
XLogP-1.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 5-1.78
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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Related Compounds

1-(Ethoxymethyl)pyrrolidine
CID 300543
Pyrrolidine, 1-(4-ethoxy-2-butynyl)-
CID 199270
1-(2-Methoxyethyl)-1-methylpyrrolidin-1-ium
CID 12157913
3-Fluoro-1-(3-methoxypropyl)pyrrolidine
CID 89037355
(3S)-3-fluoro-1-(3-methoxypropyl)pyrrolidine
CID 130270256
(3R)-3-fluoro-1-(3-methoxypropyl)pyrrolidine
CID 130270427
1-(3-Ethoxypropyl)-3-fluoropyrrolidine
CID 142317673
(3R)-1-(3-ethoxypropyl)-3-fluoropyrrolidine
CID 145385533
(3S)-1-(3-ethoxypropyl)-3-fluoropyrrolidine
CID 149506070
(3R)-1-(1-ethoxyethyl)-3-fluoropyrrolidine
CID 169815787
1-(3-Ethoxy-2-fluoropropyl)pyrrolidine
CID 170393198
3,3-Difluoro-1-methylpyrrolidine;ethane;methoxyethane
CID 170572079

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide?
The IUPAC name of 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide (CID 23116112) is 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide.
What is the SMILES notation for 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide?
The canonical SMILES for 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide is COC(C)[N+]1(C)CCCC1.[Br-].
What is the InChIKey of 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide?
The InChIKey is QHANZQDPOBIPFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO.BrH/c1-8(10-3)9(2)6-4-5-7-9;/h8H,4-7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide?
1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide has a molecular weight of 224.14 g/mol, XLogP of -1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium bromide is sourced from PubChem (CID 23116112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).