ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate

C19H23N4O3+ — CID 6963839

About ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate

ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate (PubChem CID 6963839) has the molecular formula C19H23N4O3+ and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
• PubChem CID: 6963839
• Molecular Formula: C19H23N4O3+
• Molecular Weight: 355.42 g/mol
• Exact Mass: 355.18
• IUPAC Name: ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
• SMILES: CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+]([C@@H](C)CC)c1N
• InChI: InChI=1S/C19H22N4O3/c1-5-12(4)23-15(20)13(19(25)26-6-2)10-14-17(23)21-16-11(3)8-7-9-22(16)18(14)24/h7-10,12,20H,5-6H2,1-4H3/p+1/t12-/m0/s1
• InChIKey: ROFHMABAQPCCMX-LBPRGKRZSA-O
• XLogP: 2.17
• TPSA: 90.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.42
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate?

The IUPAC name of ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate (CID 6963839) is ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate.

What is the SMILES notation for ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate?

The canonical SMILES for ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+]([C@@H](C)CC)c1N.

What is the InChIKey of ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate?

The InChIKey is ROFHMABAQPCCMX-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H22N4O3/c1-5-12(4)23-15(20)13(19(25)26-6-2)10-14-17(23)21-16-11(3)8-7-9-22(16)18(14)24/h7-10,12,20H,5-6H2,1-4H3/p+1/t12-/m0/s1.

What are the key properties of ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate?

ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate is sourced from PubChem (CID 6963839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).