1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane

C12H25N3+2 — CID 21340666

IUPAC1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane
SMILESCN1CCC([N+]23CC[N+](C)(CC2)CC3)C1
InChIInChI=1S/C12H25N3/c1-13-4-3-12(11-13)15-8-5-14(2,6-9-15)7-10-15/h12H,3-11H2,1-2H3/q+2
InChIKeyLVZHNAVILAESKO-UHFFFAOYSA-N
MW211.35 g/mol
LogP-0.02
Rot. Bonds1

About 1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane

1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 21340666) has the molecular formula C12H25N3+2 and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID21340666
Molecular FormulaC12H25N3+2
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane
SMILESCN1CCC([N+]23CC[N+](C)(CC2)CC3)C1
InChIInChI=1S/C12H25N3/c1-13-4-3-12(11-13)15-8-5-14(2,6-9-15)7-10-15/h12H,3-11H2,1-2H3/q+2
InChIKeyLVZHNAVILAESKO-UHFFFAOYSA-N
XLogP-0.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 5-0.02
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

1,1,2,4-tetramethylpiperazin-1-ium
CID 159105813
ethane;fluoromethane;3-fluoro-1-methylpyrrolidine
CID 177157428
(3R)-1,3-dimethylpyrrolidine
CID 58412242
(3S)-3-(2,2-dimethylpropyl)-1-methylpyrrolidine
CID 131972870
2-(1-methylpyrrolidin-3-yl)propane-2-thiol
CID 116866670
1,3,4-trimethylpiperidine
CID 14454423
(3S,4R)-1,3,4-trimethylpiperidine
CID 14454424
(3R)-1,3-dimethylpyrrolidine;ethane
CID 90814408
(1R,6R)-7,7-difluoro-3-methyl-3-azabicyclo[4.1.0]heptane
CID 177157525
1,4,7-trimethyl-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-4-ium
CID 11601256
(3S)-N,N,1-trimethylpyrrolidin-3-amine
CID 59975379
ethane;1-methylpyrrolidine-3-thiol
CID 155717252

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane (CID 21340666) is 1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane is CN1CCC([N+]23CC[N+](C)(CC2)CC3)C1.
What is the InChIKey of 1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is LVZHNAVILAESKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-13-4-3-12(11-13)15-8-5-14(2,6-9-15)7-10-15/h12H,3-11H2,1-2H3/q+2.
What are the key properties of 1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane?
1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 211.35 g/mol, XLogP of -0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 21340666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).