3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane

C21H40N2+2 — CID 3063455

IUPAC3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2
InChIInChI=1S/C21H40N2/c1-18-16-22(12-6-20(18)7-13-22)10-4-3-5-11-23-14-8-21(9-15-23)19(2)17-23/h18-21H,3-17H2,1-2H3/q+2
InChIKeyCNRCXCGECSBNHX-UHFFFAOYSA-N
MW320.57 g/mol
LogP3.91
Rot. Bonds6

About 3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane

3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 3063455) has the molecular formula C21H40N2+2 and a molecular weight of 320.57 g/mol. Its IUPAC name is 3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID3063455
Molecular FormulaC21H40N2+2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC Name3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2
InChIInChI=1S/C21H40N2/c1-18-16-22(12-6-20(18)7-13-22)10-4-3-5-11-23-14-8-21(9-15-23)19(2)17-23/h18-21H,3-17H2,1-2H3/q+2
InChIKeyCNRCXCGECSBNHX-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.57
LogP ≤ 53.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane (CID 3063455) is 3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane is CC1C[N+]2(CCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.
What is the InChIKey of 3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is CNRCXCGECSBNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2/c1-18-16-22(12-6-20(18)7-13-22)10-4-3-5-11-23-14-8-21(9-15-23)19(2)17-23/h18-21H,3-17H2,1-2H3/q+2.
What are the key properties of 3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane?
3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 320.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 3063455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).