1-butyl-1-methylpyrrolidin-1-ium-2-one bromide

C9H18BrNO — CID 154701921

IUPAC1-butyl-1-methylpyrrolidin-1-ium-2-one bromide
SMILESCCCC[N+]1(C)CCCC1=O.[Br-]
InChIInChI=1S/C9H18NO.BrH/c1-3-4-7-10(2)8-5-6-9(10)11;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyGRSBKKMTYONWLB-UHFFFAOYSA-M
MW236.15 g/mol
LogP-1.44
Rot. Bonds3

About 1-butyl-1-methylpyrrolidin-1-ium-2-one bromide

1-butyl-1-methylpyrrolidin-1-ium-2-one bromide (PubChem CID 154701921) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium-2-one bromide.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium-2-one bromide
PubChem CID154701921
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium-2-one bromide
SMILESCCCC[N+]1(C)CCCC1=O.[Br-]
InChIInChI=1S/C9H18NO.BrH/c1-3-4-7-10(2)8-5-6-9(10)11;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyGRSBKKMTYONWLB-UHFFFAOYSA-M
XLogP-1.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 5-1.44
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-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one
CID 123911106
1-amino-1-dodecylazepan-1-ium-2-one
CID 67261108
1-methyl-1-tetradecyl-3,4-dihydro-2H-quinolin-1-ium iodide
CID 162129654
4-[(1-dodecyl-1-methylpyrrolidin-1-ium-2-ylidene)amino]phenol bromide
CID 175665210
cyclopentanone;heptane
CID 20975482
1-cyclopentyl-1-propylpyrrolidin-1-ium-2-one
CID 57278709
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
hexadecane;pyrrolidin-2-one
CID 158475613
1-methyl-1-(thiazin-2-ylmethyl)pyrrolidin-1-ium-2-one
CID 19838657
1-butyl-1-octylpyrrolidin-1-ium
CID 66835414
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium-2-one bromide?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium-2-one bromide (CID 154701921) is 1-butyl-1-methylpyrrolidin-1-ium-2-one bromide.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium-2-one bromide?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium-2-one bromide is CCCC[N+]1(C)CCCC1=O.[Br-].
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium-2-one bromide?
The InChIKey is GRSBKKMTYONWLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO.BrH/c1-3-4-7-10(2)8-5-6-9(10)11;/h3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium-2-one bromide?
1-butyl-1-methylpyrrolidin-1-ium-2-one bromide has a molecular weight of 236.15 g/mol, XLogP of -1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium-2-one bromide is sourced from PubChem (CID 154701921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).