ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide

C21H20BrN3O2 — CID 164617012

IUPACethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide
SMILESCCOC(=O)c1cc2c(c(C)n1)[n+](Cc1ccccc1)c1ccccn21.[Br-]
InChIInChI=1S/C21H20N3O2.BrH/c1-3-26-21(25)17-13-18-20(15(2)22-17)24(14-16-9-5-4-6-10-16)19-11-7-8-12-23(18)19;/h4-13H,3,14H2,1-2H3;1H/q+1;/p-1
InChIKeyBRBLJAUADJGYAK-UHFFFAOYSA-M
MW426.31 g/mol
LogP0.31
Rot. Bonds4

About ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide

ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide (PubChem CID 164617012) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide.

Molecular Properties

Compound Nameethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide
PubChem CID164617012
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Nameethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide
SMILESCCOC(=O)c1cc2c(c(C)n1)[n+](Cc1ccccc1)c1ccccn21.[Br-]
InChIInChI=1S/C21H20N3O2.BrH/c1-3-26-21(25)17-13-18-20(15(2)22-17)24(14-16-9-5-4-6-10-16)19-11-7-8-12-23(18)19;/h4-13H,3,14H2,1-2H3;1H/q+1;/p-1
InChIKeyBRBLJAUADJGYAK-UHFFFAOYSA-M
XLogP0.31
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide with MolForge

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Related Compounds

4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
Ethyl 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473601
Ethyl 6-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473602
Ethyl 7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473603
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
Ethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473604
4-(4-Phenethyl-piperazin-1-yl)-6,7,8,9-tetrahydro-pyrimido[4,5-b]indolizine-10-carboxylic acid methyl ester
CID 10454772
Benzyl 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylate
CID 57384112
Methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397331
Methyl 5-(3-cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-2-yl)pyridine-3-carboxylate
CID 89471867
Ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135894286
Ethyl 2-amino-9-[(4-methylphenyl)methyl]-5,6-dihydropyrrolo[3,2-h]quinazoline-8-carboxylate
CID 145981208

Frequently Asked Questions

What is the IUPAC name of ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide?
The IUPAC name of ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide (CID 164617012) is ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide.
What is the SMILES notation for ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide?
The canonical SMILES for ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide is CCOC(=O)c1cc2c(c(C)n1)[n+](Cc1ccccc1)c1ccccn21.[Br-].
What is the InChIKey of ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide?
The InChIKey is BRBLJAUADJGYAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N3O2.BrH/c1-3-26-21(25)17-13-18-20(15(2)22-17)24(14-16-9-5-4-6-10-16)19-11-7-8-12-23(18)19;/h4-13H,3,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide?
ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide has a molecular weight of 426.31 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide is sourced from PubChem (CID 164617012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).