1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane

C21H46N4+4 — CID 157383943

IUPAC1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC(C)(C)[N+]12CC[N+](C)(CC1)CC2.CC(C)(C)[N+]12CC[NH+](CC1)CC2
InChIInChI=1S/C11H24N2.C10H21N2/c1-11(2,3)13-8-5-12(4,6-9-13)7-10-13;1-10(2,3)12-7-4-11(5-8-12)6-9-12/h5-10H2,1-4H3;4-9H2,1-3H3/q+2;+1/p+1
InChIKeyBLFADLRQZAYXQX-UHFFFAOYSA-O
MW354.63 g/mol
LogP0.59
Rot. Bonds

About 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane

1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 157383943) has the molecular formula C21H46N4+4 and a molecular weight of 354.63 g/mol. Its IUPAC name is 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID157383943
Molecular FormulaC21H46N4+4
Molecular Weight354.63 g/mol
Exact Mass354.37
IUPAC Name1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC(C)(C)[N+]12CC[N+](C)(CC1)CC2.CC(C)(C)[N+]12CC[NH+](CC1)CC2
InChIInChI=1S/C11H24N2.C10H21N2/c1-11(2,3)13-8-5-12(4,6-9-13)7-10-13;1-10(2,3)12-7-4-11(5-8-12)6-9-12/h5-10H2,1-4H3;4-9H2,1-3H3/q+2;+1/p+1
InChIKeyBLFADLRQZAYXQX-UHFFFAOYSA-O
XLogP0.59
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane (CID 157383943) is 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane is CC(C)(C)[N+]12CC[N+](C)(CC1)CC2.CC(C)(C)[N+]12CC[NH+](CC1)CC2.
What is the InChIKey of 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is BLFADLRQZAYXQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H24N2.C10H21N2/c1-11(2,3)13-8-5-12(4,6-9-13)7-10-13;1-10(2,3)12-7-4-11(5-8-12)6-9-12/h5-10H2,1-4H3;4-9H2,1-3H3/q+2;+1/p+1.
What are the key properties of 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 354.63 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,4-diazoniabicyclo[2.2.2]octane;1-tert-butyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 157383943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).