1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane

C18H37N4+3 — CID 21364709

IUPAC1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC(C)[N+]12CC[N+](CCC[N+]34CCN(CC3)CC4)(CC1)CC2
InChIInChI=1S/C18H37N4/c1-18(2)22-15-12-21(13-16-22,14-17-22)8-3-7-20-9-4-19(5-10-20)6-11-20/h18H,3-17H2,1-2H3/q+3
InChIKeyYPAVMBYKHQYIDN-UHFFFAOYSA-N
MW309.52 g/mol
LogP0.59
Rot. Bonds5

About 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane

1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 21364709) has the molecular formula C18H37N4+3 and a molecular weight of 309.52 g/mol. Its IUPAC name is 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID21364709
Molecular FormulaC18H37N4+3
Molecular Weight309.52 g/mol
Exact Mass309.30
IUPAC Name1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC(C)[N+]12CC[N+](CCC[N+]34CCN(CC3)CC4)(CC1)CC2
InChIInChI=1S/C18H37N4/c1-18(2)22-15-12-21(13-16-22,14-17-22)8-3-7-20-9-4-19(5-10-20)6-11-20/h18H,3-17H2,1-2H3/q+3
InChIKeyYPAVMBYKHQYIDN-UHFFFAOYSA-N
XLogP0.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane (CID 21364709) is 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane is CC(C)[N+]12CC[N+](CCC[N+]34CCN(CC3)CC4)(CC1)CC2.
What is the InChIKey of 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is YPAVMBYKHQYIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N4/c1-18(2)22-15-12-21(13-16-22,14-17-22)8-3-7-20-9-4-19(5-10-20)6-11-20/h18H,3-17H2,1-2H3/q+3.
What are the key properties of 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane?
1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 309.52 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 21364709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).