2-butyl-1-methyl-1-propylpyrrolidin-1-ium

C12H26N+ — CID 178182566

IUPAC2-butyl-1-methyl-1-propylpyrrolidin-1-ium
SMILESCCCCC1CCC[N+]1(C)CCC
InChIInChI=1S/C12H26N/c1-4-6-8-12-9-7-11-13(12,3)10-5-2/h12H,4-11H2,1-3H3/q+1
InChIKeyBKNYCAAZYUBOJB-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.20
Rot. Bonds5

About 2-butyl-1-methyl-1-propylpyrrolidin-1-ium

2-butyl-1-methyl-1-propylpyrrolidin-1-ium (PubChem CID 178182566) has the molecular formula C12H26N+ and a molecular weight of 184.35 g/mol. Its IUPAC name is 2-butyl-1-methyl-1-propylpyrrolidin-1-ium.

Molecular Properties

Compound Name2-butyl-1-methyl-1-propylpyrrolidin-1-ium
PubChem CID178182566
Molecular FormulaC12H26N+
Molecular Weight184.35 g/mol
Exact Mass184.21
IUPAC Name2-butyl-1-methyl-1-propylpyrrolidin-1-ium
SMILESCCCCC1CCC[N+]1(C)CCC
InChIInChI=1S/C12H26N/c1-4-6-8-12-9-7-11-13(12,3)10-5-2/h12H,4-11H2,1-3H3/q+1
InChIKeyBKNYCAAZYUBOJB-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 123604603
CID 123604603
1-butyl-1,2-dimethylpyrrolidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 161031580
1,2-dimethyl-1-propylpiperidin-1-ium bromide
CID 66624879
1-butyl-1,2-dimethylpiperidin-1-ium
CID 148751446
(1S,2R)-1-methyl-1-oxido-2-propylpyrrolidin-1-ium
CID 10080514
(2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium
CID 58772950
1-hexyl-1,2-dimethylpiperidin-1-ium
CID 160754103
1,1-dibutyl-2-ethylpiperidin-1-ium
CID 22415969
(4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride
CID 131883004
1-butyl-1,3-dimethylpiperidin-1-ium iodide
CID 66620336
(2R)-2-ethynyl-1-methyl-1-propylazetidin-1-ium
CID 163772446
1-butyl-1-azoniabicyclo[3.1.0]hexane
CID 134838404

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-methyl-1-propylpyrrolidin-1-ium?
The IUPAC name of 2-butyl-1-methyl-1-propylpyrrolidin-1-ium (CID 178182566) is 2-butyl-1-methyl-1-propylpyrrolidin-1-ium.
What is the SMILES notation for 2-butyl-1-methyl-1-propylpyrrolidin-1-ium?
The canonical SMILES for 2-butyl-1-methyl-1-propylpyrrolidin-1-ium is CCCCC1CCC[N+]1(C)CCC.
What is the InChIKey of 2-butyl-1-methyl-1-propylpyrrolidin-1-ium?
The InChIKey is BKNYCAAZYUBOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N/c1-4-6-8-12-9-7-11-13(12,3)10-5-2/h12H,4-11H2,1-3H3/q+1.
What are the key properties of 2-butyl-1-methyl-1-propylpyrrolidin-1-ium?
2-butyl-1-methyl-1-propylpyrrolidin-1-ium has a molecular weight of 184.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-methyl-1-propylpyrrolidin-1-ium is sourced from PubChem (CID 178182566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).