6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C22H28N6O3+2 — CID 7279530

About 6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 7279530) has the molecular formula C22H28N6O3+2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-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-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• PubChem CID: 7279530
• Molecular Formula: C22H28N6O3+2
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.22
• IUPAC Name: 6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• SMILES: C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2[n+](CCC[NH+]2CCOCC2)c1N
• InChI: InChI=1S/C22H26N6O3/c1-2-7-24-21(29)16-15-17-20(25-18-6-3-4-9-27(18)22(17)30)28(19(16)23)10-5-8-26-11-13-31-14-12-26/h2-4,6,9,15,23H,1,5,7-8,10-14H2,(H,24,29)/p+2
• InChIKey: VPSGNIBOBQWCHS-UHFFFAOYSA-P
• XLogP: -1.06
• TPSA: 107.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-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-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 7279530) is 6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-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-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-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-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2[n+](CCC[NH+]2CCOCC2)c1N.

What is the InChIKey of 6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The InChIKey is VPSGNIBOBQWCHS-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H26N6O3/c1-2-7-24-21(29)16-15-17-20(25-18-6-3-4-9-27(18)22(17)30)28(19(16)23)10-5-8-26-11-13-31-14-12-26/h2-4,6,9,15,23H,1,5,7-8,10-14H2,(H,24,29)/p+2.

What are the key properties of 6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-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 424.51 g/mol, XLogP of -1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-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 7279530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).