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

C17H36N4+4 — CID 21364638

IUPAC1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC(C)[N+]12CC[N+](C[N+]34CC[N+](C)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C17H36N4/c1-17(2)21-13-10-20(11-14-21,12-15-21)16-19-7-4-18(3,5-8-19)6-9-19/h17H,4-16H2,1-3H3/q+4
InChIKeyIRGMTGZTATUMKH-UHFFFAOYSA-N
MW296.50 g/mol
LogP0.30
Rot. Bonds3

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

1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 21364638) has the molecular formula C17H36N4+4 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID21364638
Molecular FormulaC17H36N4+4
Molecular Weight296.50 g/mol
Exact Mass296.29
IUPAC Name1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC(C)[N+]12CC[N+](C[N+]34CC[N+](C)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C17H36N4/c1-17(2)21-13-10-20(11-14-21,12-15-21)16-19-7-4-18(3,5-8-19)6-9-19/h17H,4-16H2,1-3H3/q+4
InChIKeyIRGMTGZTATUMKH-UHFFFAOYSA-N
XLogP0.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 50.30
H-Bond Donors ≤ 50
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-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 21364638) is 1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane is CC(C)[N+]12CC[N+](C[N+]34CC[N+](C)(CC3)CC4)(CC1)CC2.
What is the InChIKey of 1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is IRGMTGZTATUMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4/c1-17(2)21-13-10-20(11-14-21,12-15-21)16-19-7-4-18(3,5-8-19)6-9-19/h17H,4-16H2,1-3H3/q+4.
What are the key properties of 1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane?
1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 296.50 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 21364638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).