1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane

C10H19N2+ — CID 58381737

IUPAC1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC=C(C)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C10H19N2/c1-10(2)9-12-6-3-11(4-7-12)5-8-12/h1,3-9H2,2H3/q+1
InChIKeySQGQBCQIGJZFJZ-UHFFFAOYSA-N
MW167.28 g/mol
LogP0.71
Rot. Bonds2

About 1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane

1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 58381737) has the molecular formula C10H19N2+ and a molecular weight of 167.28 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID58381737
Molecular FormulaC10H19N2+
Molecular Weight167.28 g/mol
Exact Mass167.15
IUPAC Name1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC=C(C)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C10H19N2/c1-10(2)9-12-6-3-11(4-7-12)5-8-12/h1,3-9H2,2H3/q+1
InChIKeySQGQBCQIGJZFJZ-UHFFFAOYSA-N
XLogP0.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride
CID 162113745
1-(4-methylpent-4-enyl)aziridine
CID 163465690
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate
CID 18984446
3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate
CID 90466051
1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide
CID 139176901
4,10-diethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane
CID 18740677
1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
CID 15849982
1-methyl-4-(4-methylpent-4-en-2-ynyl)piperazine
CID 165399601
1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 101191596
6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide
CID 68542416
1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 15252133
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide
CID 142723500

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane (CID 58381737) is 1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane is C=C(C)C[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is SQGQBCQIGJZFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2/c1-10(2)9-12-6-3-11(4-7-12)5-8-12/h1,3-9H2,2H3/q+1.
What are the key properties of 1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 167.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 58381737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).