1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane

C19H40N4+4 — CID 21364636

IUPAC1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC(C)[N+]12CC[N+](CCC[N+]34CC[N+](C)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C19H40N4/c1-19(2)23-16-13-22(14-17-23,15-18-23)6-4-5-21-10-7-20(3,8-11-21)9-12-21/h19H,4-18H2,1-3H3/q+4
InChIKeyHKJBKDLVEWTSBV-UHFFFAOYSA-N
MW324.56 g/mol
LogP0.74
Rot. Bonds5

About 1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane

1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 21364636) has the molecular formula C19H40N4+4 and a molecular weight of 324.56 g/mol. Its IUPAC name is 1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID21364636
Molecular FormulaC19H40N4+4
Molecular Weight324.56 g/mol
Exact Mass324.32
IUPAC Name1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC(C)[N+]12CC[N+](CCC[N+]34CC[N+](C)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C19H40N4/c1-19(2)23-16-13-22(14-17-23,15-18-23)6-4-5-21-10-7-20(3,8-11-21)9-12-21/h19H,4-18H2,1-3H3/q+4
InChIKeyHKJBKDLVEWTSBV-UHFFFAOYSA-N
XLogP0.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.56
LogP ≤ 50.74
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-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 21364636) is 1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane is CC(C)[N+]12CC[N+](CCC[N+]34CC[N+](C)(CC3)CC4)(CC1)CC2.
What is the InChIKey of 1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is HKJBKDLVEWTSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4/c1-19(2)23-16-13-22(14-17-23,15-18-23)6-4-5-21-10-7-20(3,8-11-21)9-12-21/h19H,4-18H2,1-3H3/q+4.
What are the key properties of 1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane?
1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 324.56 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 21364636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).