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

C21H20N3O2+ — CID 164617013

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
SMILESCCOC(=O)c1cc2c(c(C)n1)[n+](Cc1ccccc1)c1ccccn21
InChIInChI=1S/C21H20N3O2/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/q+1
InChIKeyHXUBURLTRGVYJB-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.31
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

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 (PubChem CID 164617013) has the molecular formula C21H20N3O2+ and a molecular weight of 346.41 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.

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
PubChem CID164617013
Molecular FormulaC21H20N3O2+
Molecular Weight346.41 g/mol
Exact Mass346.16
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
SMILESCCOC(=O)c1cc2c(c(C)n1)[n+](Cc1ccccc1)c1ccccn21
InChIInChI=1S/C21H20N3O2/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/q+1
InChIKeyHXUBURLTRGVYJB-UHFFFAOYSA-N
XLogP3.31
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
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 (CID 164617013) 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.
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?
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 is CCOC(=O)c1cc2c(c(C)n1)[n+](Cc1ccccc1)c1ccccn21.
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?
The InChIKey is HXUBURLTRGVYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N3O2/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/q+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?
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 has a molecular weight of 346.41 g/mol, XLogP of 3.31, 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 is sourced from PubChem (CID 164617013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).