1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane

C20H32N4+2 — CID 101191596

IUPAC1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESc1ccc(C[N+]23CCN(CC2)CC3)c(C[N+]23CCN(CC2)CC3)c1
InChIInChI=1S/C20H32N4/c1-2-4-20(18-24-14-8-22(9-15-24)10-16-24)19(3-1)17-23-11-5-21(6-12-23)7-13-23/h1-4H,5-18H2/q+2
InChIKeyGDSARLFAHURKRN-UHFFFAOYSA-N
MW328.50 g/mol
LogP0.98
Rot. Bonds4

About 1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane

1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 101191596) has the molecular formula C20H32N4+2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID101191596
Molecular FormulaC20H32N4+2
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC Name1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESc1ccc(C[N+]23CCN(CC2)CC3)c(C[N+]23CCN(CC2)CC3)c1
InChIInChI=1S/C20H32N4/c1-2-4-20(18-24-14-8-22(9-15-24)10-16-24)19(3-1)17-23-11-5-21(6-12-23)7-13-23/h1-4H,5-18H2/q+2
InChIKeyGDSARLFAHURKRN-UHFFFAOYSA-N
XLogP0.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 8717390
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide
CID 22476650
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
CID 2828915
2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide
CID 21083175
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione
CID 142723501
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
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide
CID 21340598
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione;tetraphenylboranuide
CID 142723500
1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 134964095
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide
CID 133065460
CID 137424646
CID 137424646

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane (CID 101191596) is 1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane is c1ccc(C[N+]23CCN(CC2)CC3)c(C[N+]23CCN(CC2)CC3)c1.
What is the InChIKey of 1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is GDSARLFAHURKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4/c1-2-4-20(18-24-14-8-22(9-15-24)10-16-24)19(3-1)17-23-11-5-21(6-12-23)7-13-23/h1-4H,5-18H2/q+2.
What are the key properties of 1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 328.50 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 101191596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).