1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide

C23H44I2N2 — CID 137321577

IUPAC1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide
SMILESCC12CCC(C[N+](C)(C[N+]3(C)CC4CCC(C)(C3)C4(C)C)C1)C2(C)C.[I-].[I-]
InChIInChI=1S/C23H44N2.2HI/c1-20(2)18-9-11-22(20,5)15-24(7,13-18)17-25(8)14-19-10-12-23(6,16-25)21(19,3)4;;/h18-19H,9-17H2,1-8H3;2*1H/q+2;;/p-2
InChIKeySZSUMIXEHFEKTB-UHFFFAOYSA-L
MW602.43 g/mol
LogP-1.24
Rot. Bonds2

About 1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide

1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide (PubChem CID 137321577) has the molecular formula C23H44I2N2 and a molecular weight of 602.43 g/mol. Its IUPAC name is 1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide.

Molecular Properties

Compound Name1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide
PubChem CID137321577
Molecular FormulaC23H44I2N2
Molecular Weight602.43 g/mol
Exact Mass602.16
IUPAC Name1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide
SMILESCC12CCC(C[N+](C)(C[N+]3(C)CC4CCC(C)(C3)C4(C)C)C1)C2(C)C.[I-].[I-]
InChIInChI=1S/C23H44N2.2HI/c1-20(2)18-9-11-22(20,5)15-24(7,13-18)17-25(8)14-19-10-12-23(6,16-25)21(19,3)4;;/h18-19H,9-17H2,1-8H3;2*1H/q+2;;/p-2
InChIKeySZSUMIXEHFEKTB-UHFFFAOYSA-L
XLogP-1.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.43
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide with MolForge

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Related Compounds

3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane
CID 4226769
trimethyl-[3-[(1S,3S,5R)-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl]propyl]azanium
CID 667456
1,7,7-trimethylbicyclo[2.2.1]heptane;hydrate
CID 141349700
phosphoric acid;1,7,7-trimethylbicyclo[2.2.1]heptane
CID 87142437
(1S,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
CID 23309189
(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane;hydrochloride
CID 22875698
7,7-bis(bromomethyl)-1-methylbicyclo[2.2.1]heptane
CID 174620142
acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174415589
6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol
CID 72789838
1-chloro-7,7-dimethylbicyclo[2.2.1]heptane;hydrochloride
CID 159301081
1,7-dimethylbicyclo[2.2.1]heptan-7-amine
CID 55289317
1-methylbicyclo[2.2.1]heptane-7,7-diol
CID 154099151

Frequently Asked Questions

What is the IUPAC name of 1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide?
The IUPAC name of 1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide (CID 137321577) is 1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide.
What is the SMILES notation for 1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide?
The canonical SMILES for 1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide is CC12CCC(C[N+](C)(C[N+]3(C)CC4CCC(C)(C3)C4(C)C)C1)C2(C)C.[I-].[I-].
What is the InChIKey of 1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide?
The InChIKey is SZSUMIXEHFEKTB-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H44N2.2HI/c1-20(2)18-9-11-22(20,5)15-24(7,13-18)17-25(8)14-19-10-12-23(6,16-25)21(19,3)4;;/h18-19H,9-17H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of 1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide?
1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide has a molecular weight of 602.43 g/mol, XLogP of -1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8,8-tetramethyl-3-[(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)methyl]-3-azoniabicyclo[3.2.1]octane diiodide is sourced from PubChem (CID 137321577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).