1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane

C28H56N2+2 — CID 91553826

IUPAC1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane
SMILESC(CCCCCC[N+]12CCC(CC1)CC2)CCCCC[N+]12CCC(CC1)CC2.CC
InChIInChI=1S/C26H50N2.C2H6/c1(3-5-7-9-17-27-19-11-25(12-20-27)13-21-27)2-4-6-8-10-18-28-22-14-26(15-23-28)16-24-28;1-2/h25-26H,1-24H2;1-2H3/q+2;
InChIKeyQMJCZYJAUHMVOB-UHFFFAOYSA-N
MW420.77 g/mol
LogP7.17
Rot. Bonds13

About 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane

1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane (PubChem CID 91553826) has the molecular formula C28H56N2+2 and a molecular weight of 420.77 g/mol. Its IUPAC name is 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane.

Molecular Properties

Compound Name1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane
PubChem CID91553826
Molecular FormulaC28H56N2+2
Molecular Weight420.77 g/mol
Exact Mass420.44
IUPAC Name1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane
SMILESC(CCCCCC[N+]12CCC(CC1)CC2)CCCCC[N+]12CCC(CC1)CC2.CC
InChIInChI=1S/C26H50N2.C2H6/c1(3-5-7-9-17-27-19-11-25(12-20-27)13-21-27)2-4-6-8-10-18-28-22-14-26(15-23-28)16-24-28;1-2/h25-26H,1-24H2;1-2H3/q+2;
InChIKeyQMJCZYJAUHMVOB-UHFFFAOYSA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.77
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane with MolForge

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Related Compounds

1-(12-Quinuclidin-1-ium-1-yldodecyl)quinuclidin-1-ium
CID 11671197
Quinuclidinium, 1,1'-trimethylenebis(3-methyl-, diiodide
CID 3062806
Quinuclidinium, 1,1'-tetramethylenebis(3-methyl-, diiodide
CID 3063244
Quinuclidinium, 1,1'-pentamethylenebis(3-methyl-, diiodide
CID 3063454
Quinuclidinium, 1,1'-heptamethylenebis(3-methyl-, diiodide
CID 3063633
Quinuclidinium, 1,1'-hexamethylenebis(3-methyl-, diiodide
CID 3063690
Quinuclidinium, 1,1'-decamethylenebis(3-methyl-, diiodide
CID 3064221
Quinuclidinium, 1,1'-nonamethylenebis(3-methyl-, diiodide
CID 3064268
1-[12-(1-Azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide
CID 11671196
3-Methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane
CID 3062807
3-Methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane
CID 3063245
3-Methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane
CID 3063455

Frequently Asked Questions

What is the IUPAC name of 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane?
The IUPAC name of 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane (CID 91553826) is 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane.
What is the SMILES notation for 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane?
The canonical SMILES for 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane is C(CCCCCC[N+]12CCC(CC1)CC2)CCCCC[N+]12CCC(CC1)CC2.CC.
What is the InChIKey of 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane?
The InChIKey is QMJCZYJAUHMVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2.C2H6/c1(3-5-7-9-17-27-19-11-25(12-20-27)13-21-27)2-4-6-8-10-18-28-22-14-26(15-23-28)16-24-28;1-2/h25-26H,1-24H2;1-2H3/q+2;.
What are the key properties of 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane?
1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane has a molecular weight of 420.77 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane;ethane is sourced from PubChem (CID 91553826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).