3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide

C23H32Br2N- — CID 24844759

IUPAC3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide
SMILESCC1CCCc2cccc[n+]2CCCC(C)Cc2ccc(cc2)C1.[Br-].[Br-]
InChIInChI=1S/C23H32N.2BrH/c1-19-7-5-10-23-9-3-4-15-24(23)16-6-8-20(2)18-22-13-11-21(17-19)12-14-22;;/h3-4,9,11-15,19-20H,5-8,10,16-18H2,1-2H3;2*1H/q+1;;/p-2
InChIKeyQLVDXYIOISNPKP-UHFFFAOYSA-L
MW482.32 g/mol
LogP-0.84
Rot. Bonds

About 3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide

3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide (PubChem CID 24844759) has the molecular formula C23H32Br2N- and a molecular weight of 482.32 g/mol. Its IUPAC name is 3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide.

Molecular Properties

Compound Name3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide
PubChem CID24844759
Molecular FormulaC23H32Br2N-
Molecular Weight482.32 g/mol
Exact Mass480.09
IUPAC Name3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide
SMILESCC1CCCc2cccc[n+]2CCCC(C)Cc2ccc(cc2)C1.[Br-].[Br-]
InChIInChI=1S/C23H32N.2BrH/c1-19-7-5-10-23-9-3-4-15-24(23)16-6-8-20(2)18-22-13-11-21(17-19)12-14-22;;/h3-4,9,11-15,19-20H,5-8,10,16-18H2,1-2H3;2*1H/q+1;;/p-2
InChIKeyQLVDXYIOISNPKP-UHFFFAOYSA-L
XLogP-0.84
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide?
The IUPAC name of 3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide (CID 24844759) is 3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide.
What is the SMILES notation for 3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide?
The canonical SMILES for 3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide is CC1CCCc2cccc[n+]2CCCC(C)Cc2ccc(cc2)C1.[Br-].[Br-].
What is the InChIKey of 3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide?
The InChIKey is QLVDXYIOISNPKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H32N.2BrH/c1-19-7-5-10-23-9-3-4-15-24(23)16-6-8-20(2)18-22-13-11-21(17-19)12-14-22;;/h3-4,9,11-15,19-20H,5-8,10,16-18H2,1-2H3;2*1H/q+1;;/p-2.
What are the key properties of 3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide?
3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide has a molecular weight of 482.32 g/mol, XLogP of -0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-dimethyl-7-azoniatricyclo[16.2.2.07,12]docosa-1(21),7,9,11,18(22),19-hexaene dibromide is sourced from PubChem (CID 24844759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).