8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide

C22H24BrN3O — CID 164622766

IUPAC8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide
SMILESCOc1nc(C(C)(C)C)cc2c1[n+](Cc1ccccc1)c1ccccn21.[Br-]
InChIInChI=1S/C22H24N3O.BrH/c1-22(2,3)18-14-17-20(21(23-18)26-4)25(15-16-10-6-5-7-11-16)19-12-8-9-13-24(17)19;/h5-14H,15H2,1-4H3;1H/q+1;/p-1
InChIKeyYEWFNSSRUUMQNM-UHFFFAOYSA-M
MW426.36 g/mol
LogP1.13
Rot. Bonds3

About 8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide

8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide (PubChem CID 164622766) has the molecular formula C22H24BrN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is 8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide.

Molecular Properties

Compound Name8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide
PubChem CID164622766
Molecular FormulaC22H24BrN3O
Molecular Weight426.36 g/mol
Exact Mass425.11
IUPAC Name8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide
SMILESCOc1nc(C(C)(C)C)cc2c1[n+](Cc1ccccc1)c1ccccn21.[Br-]
InChIInChI=1S/C22H24N3O.BrH/c1-22(2,3)18-14-17-20(21(23-18)26-4)25(15-16-10-6-5-7-11-16)19-12-8-9-13-24(17)19;/h5-14H,15H2,1-4H3;1H/q+1;/p-1
InChIKeyYEWFNSSRUUMQNM-UHFFFAOYSA-M
XLogP1.13
TPSA30.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide 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 8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide?
The IUPAC name of 8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide (CID 164622766) is 8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide.
What is the SMILES notation for 8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide?
The canonical SMILES for 8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide is COc1nc(C(C)(C)C)cc2c1[n+](Cc1ccccc1)c1ccccn21.[Br-].
What is the InChIKey of 8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide?
The InChIKey is YEWFNSSRUUMQNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N3O.BrH/c1-22(2,3)18-14-17-20(21(23-18)26-4)25(15-16-10-6-5-7-11-16)19-12-8-9-13-24(17)19;/h5-14H,15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide?
8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide has a molecular weight of 426.36 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4-tert-butyl-6-methoxy-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene bromide is sourced from PubChem (CID 164622766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).