6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C27H23ClN5O2+ — CID 2013342

About 6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 2013342) has the molecular formula C27H23ClN5O2+ and a molecular weight of 484.97 g/mol. Its IUPAC name is 6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: 6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• PubChem CID: 2013342
• Molecular Formula: C27H23ClN5O2+
• Molecular Weight: 484.97 g/mol
• Exact Mass: 484.15
• IUPAC Name: 6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• SMILES: Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4Cl)c(N)[n+](Cc4ccccc4)c3nc12
• InChI: InChI=1S/C27H22ClN5O2/c1-17-8-7-13-32-24(17)31-25-21(27(32)35)14-20(23(29)33(25)16-18-9-3-2-4-10-18)26(34)30-15-19-11-5-6-12-22(19)28/h2-14,29H,15-16H2,1H3,(H,30,34)/p+1
• InChIKey: PRLUNYUGPUOBAB-UHFFFAOYSA-O
• XLogP: 3.66
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.97
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The IUPAC name of 6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 2013342) is 6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

What is the SMILES notation for 6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The canonical SMILES for 6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4Cl)c(N)[n+](Cc4ccccc4)c3nc12.

What is the InChIKey of 6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The InChIKey is PRLUNYUGPUOBAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22ClN5O2/c1-17-8-7-13-32-24(17)31-25-21(27(32)35)14-20(23(29)33(25)16-18-9-3-2-4-10-18)26(34)30-15-19-11-5-6-12-22(19)28/h2-14,29H,15-16H2,1H3,(H,30,34)/p+1.

What are the key properties of 6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide has a molecular weight of 484.97 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 2013342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).