1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane

C20H41N4+3 — CID 21364713

IUPAC1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC(C)[N+]12CC[N+](CCCCC[N+]34CCN(CC3)CC4)(CC1)CC2
InChIInChI=1S/C20H41N4/c1-20(2)24-17-14-23(15-18-24,16-19-24)10-5-3-4-9-22-11-6-21(7-12-22)8-13-22/h20H,3-19H2,1-2H3/q+3
InChIKeyLDKLWJVJTLWRCJ-UHFFFAOYSA-N
MW337.58 g/mol
LogP1.37
Rot. Bonds7

About 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane

1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 21364713) has the molecular formula C20H41N4+3 and a molecular weight of 337.58 g/mol. Its IUPAC name is 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID21364713
Molecular FormulaC20H41N4+3
Molecular Weight337.58 g/mol
Exact Mass337.33
IUPAC Name1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC(C)[N+]12CC[N+](CCCCC[N+]34CCN(CC3)CC4)(CC1)CC2
InChIInChI=1S/C20H41N4/c1-20(2)24-17-14-23(15-18-24,16-19-24)10-5-3-4-9-22-11-6-21(7-12-22)8-13-22/h20H,3-19H2,1-2H3/q+3
InChIKeyLDKLWJVJTLWRCJ-UHFFFAOYSA-N
XLogP1.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.58
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Piperidyl)-1-[3-[4-(1-piperidyl)-1-piperidyl]propyl]piperidine
CID 455458
1,4-Bis[2-[4-(1-piperidyl)-1-piperidyl]ethyl]piperazine
CID 455465
1-Dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 66555869
1-Ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
CID 118732349
1-Propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
CID 118732351
1-Heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
CID 118732353
1-Dodecyl-4-[3-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 132580698
1-Dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162650088
1-Dodecyl-4-[8-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)octyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162662132
1,1'-(Butane-1,4-diyl)bis[4-aza-1-azoniabicyclo[2.2.2]octane] Dibromide
CID 14574586
2-[4-(3-Fluoro-1-methylpiperidin-4-yl)-1-methylpiperazin-2-yl]-4-methyl-1-(1-methylpiperidin-4-yl)piperazine
CID 170006948
Piperidyl tantalamide
CID 5242343

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane (CID 21364713) is 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane is CC(C)[N+]12CC[N+](CCCCC[N+]34CCN(CC3)CC4)(CC1)CC2.
What is the InChIKey of 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is LDKLWJVJTLWRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N4/c1-20(2)24-17-14-23(15-18-24,16-19-24)10-5-3-4-9-22-11-6-21(7-12-22)8-13-22/h20H,3-19H2,1-2H3/q+3.
What are the key properties of 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane?
1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 337.58 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 21364713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).