1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane

C20H42N4+4 — CID 21364637

IUPAC1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC(C)[N+]12CC[N+](CCCC[N+]34CC[N+](C)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C20H42N4/c1-20(2)24-17-14-23(15-18-24,16-19-24)7-5-4-6-22-11-8-21(3,9-12-22)10-13-22/h20H,4-19H2,1-3H3/q+4
InChIKeyAZTXFNJYXDCZAH-UHFFFAOYSA-N
MW338.58 g/mol
LogP1.13
Rot. Bonds6

About 1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane

1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 21364637) has the molecular formula C20H42N4+4 and a molecular weight of 338.58 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID21364637
Molecular FormulaC20H42N4+4
Molecular Weight338.58 g/mol
Exact Mass338.34
IUPAC Name1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC(C)[N+]12CC[N+](CCCC[N+]34CC[N+](C)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C20H42N4/c1-20(2)24-17-14-23(15-18-24,16-19-24)7-5-4-6-22-11-8-21(3,9-12-22)10-13-22/h20H,4-19H2,1-3H3/q+4
InChIKeyAZTXFNJYXDCZAH-UHFFFAOYSA-N
XLogP1.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 51.13
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 1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 21364637) is 1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane is CC(C)[N+]12CC[N+](CCCC[N+]34CC[N+](C)(CC3)CC4)(CC1)CC2.
What is the InChIKey of 1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is AZTXFNJYXDCZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4/c1-20(2)24-17-14-23(15-18-24,16-19-24)7-5-4-6-22-11-8-21(3,9-12-22)10-13-22/h20H,4-19H2,1-3H3/q+4.
What are the key properties of 1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane?
1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 338.58 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 21364637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).