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

C22H28N5O3+ — CID 7279584

About 6-amino-N-cyclohexyl-7-(2-methoxyethyl)-13-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-N-cyclohexyl-7-(2-methoxyethyl)-13-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 7279584) has the molecular formula C22H28N5O3+ and a molecular weight of 410.50 g/mol. Its IUPAC name is 6-amino-N-cyclohexyl-7-(2-methoxyethyl)-13-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-N-cyclohexyl-7-(2-methoxyethyl)-13-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: 7279584
• Molecular Formula: C22H28N5O3+
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.22
• IUPAC Name: 6-amino-N-cyclohexyl-7-(2-methoxyethyl)-13-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• SMILES: COCC[n+]1c(N)c(C(=O)NC2CCCCC2)cc2c(=O)n3cc(C)ccc3nc21
• InChI: InChI=1S/C22H27N5O3/c1-14-8-9-18-25-20-17(22(29)27(18)13-14)12-16(19(23)26(20)10-11-30-2)21(28)24-15-6-4-3-5-7-15/h8-9,12-13,15,23H,3-7,10-11H2,1-2H3,(H,24,28)/p+1
• InChIKey: YNWTULRGRLAUQJ-UHFFFAOYSA-O
• XLogP: 1.73
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
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 6-amino-N-cyclohexyl-7-(2-methoxyethyl)-13-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-N-cyclohexyl-7-(2-methoxyethyl)-13-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 7279584) is 6-amino-N-cyclohexyl-7-(2-methoxyethyl)-13-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-N-cyclohexyl-7-(2-methoxyethyl)-13-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-N-cyclohexyl-7-(2-methoxyethyl)-13-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is COCC[n+]1c(N)c(C(=O)NC2CCCCC2)cc2c(=O)n3cc(C)ccc3nc21.

What is the InChIKey of 6-amino-N-cyclohexyl-7-(2-methoxyethyl)-13-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 YNWTULRGRLAUQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5O3/c1-14-8-9-18-25-20-17(22(29)27(18)13-14)12-16(19(23)26(20)10-11-30-2)21(28)24-15-6-4-3-5-7-15/h8-9,12-13,15,23H,3-7,10-11H2,1-2H3,(H,24,28)/p+1.

What are the key properties of 6-amino-N-cyclohexyl-7-(2-methoxyethyl)-13-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-N-cyclohexyl-7-(2-methoxyethyl)-13-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 410.50 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-cyclohexyl-7-(2-methoxyethyl)-13-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 7279584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).