1-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane

C20H32N4+2 — CID 101191597

IUPAC1-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESc1cc(C[N+]23CCN(CC2)CC3)cc(C[N+]23CCN(CC2)CC3)c1
InChIInChI=1S/C20H32N4/c1-2-19(17-23-10-4-21(5-11-23)6-12-23)16-20(3-1)18-24-13-7-22(8-14-24)9-15-24/h1-3,16H,4-15,17-18H2/q+2
InChIKeyCHUUWSRVCDSIKK-UHFFFAOYSA-N
MW328.50 g/mol
LogP0.98
Rot. Bonds4

About 1-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane

1-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 101191597) has the molecular formula C20H32N4+2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID101191597
Molecular FormulaC20H32N4+2
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC Name1-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESc1cc(C[N+]23CCN(CC2)CC3)cc(C[N+]23CCN(CC2)CC3)c1
InChIInChI=1S/C20H32N4/c1-2-19(17-23-10-4-21(5-11-23)6-12-23)16-20(3-1)18-24-13-7-22(8-14-24)9-15-24/h1-3,16H,4-15,17-18H2/q+2
InChIKeyCHUUWSRVCDSIKK-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-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
CID 2828915
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-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide
CID 158836652
bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium
CID 118655650
1,3-bis(fluoromethyl)benzene
CID 23234185
diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
CID 11519400
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
1-acetyl-1-[[3-[(1-acetyl-2,5-dioxopyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]pyrrolidin-1-ium-2,5-dione
CID 22107280
[3-(sulfanylmethyl)phenyl]methanethiol
CID 586424
1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 59362011
1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane
CID 162014738
[3-(piperidin-1-ylmethyl)phenyl]methanethiol
CID 57304905

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(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-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane (CID 101191597) is 1-[[3-(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-[[3-(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-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane is c1cc(C[N+]23CCN(CC2)CC3)cc(C[N+]23CCN(CC2)CC3)c1.
What is the InChIKey of 1-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is CHUUWSRVCDSIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4/c1-2-19(17-23-10-4-21(5-11-23)6-12-23)16-20(3-1)18-24-13-7-22(8-14-24)9-15-24/h1-3,16H,4-15,17-18H2/q+2.
What are the key properties of 1-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
1-[[3-(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-[[3-(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 101191597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).