1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane

C16H28N4+2 — CID 101191594

IUPAC1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC(#CC[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C16H28N4/c1(9-19-11-3-17(4-12-19)5-13-19)2-10-20-14-6-18(7-15-20)8-16-20/h3-16H2/q+2
InChIKeyPTEBSASHHSGKLS-UHFFFAOYSA-N
MW276.43 g/mol
LogP-0.72
Rot. Bonds2

About 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane

1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 101191594) has the molecular formula C16H28N4+2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID101191594
Molecular FormulaC16H28N4+2
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC(#CC[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C16H28N4/c1(9-19-11-3-17(4-12-19)5-13-19)2-10-20-14-6-18(7-15-20)8-16-20/h3-16H2/q+2
InChIKeyPTEBSASHHSGKLS-UHFFFAOYSA-N
XLogP-0.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 58381737
1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 101191596
1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 15252133
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
CID 2828915
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide
CID 22476650
1-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 101191597
bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate
CID 139146666
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-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
CID 15849982
carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 160568966
1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 144955124
6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide
CID 68542416

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane (CID 101191594) is 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane is C(#CC[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is PTEBSASHHSGKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1(9-19-11-3-17(4-12-19)5-13-19)2-10-20-14-6-18(7-15-20)8-16-20/h3-16H2/q+2.
What are the key properties of 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 276.43 g/mol, XLogP of -0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 101191594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).