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

C22H24N5O4+ — CID 7013312

About 6-amino-7-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-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-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 7013312) has the molecular formula C22H24N5O4+ and a molecular weight of 422.47 g/mol. Its IUPAC name is 6-amino-7-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-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-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• PubChem CID: 7013312
• Molecular Formula: C22H24N5O4+
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.18
• IUPAC Name: 6-amino-7-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• SMILES: CCOCCC[n+]1c(N)c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc21
• InChI: InChI=1S/C22H23N5O4/c1-2-30-11-6-10-27-19(23)16(21(28)24-14-15-7-5-12-31-15)13-17-20(27)25-18-8-3-4-9-26(18)22(17)29/h3-5,7-9,12-13,23H,2,6,10-11,14H2,1H3,(H,24,28)/p+1
• InChIKey: BYSLEMKTGXXJON-UHFFFAOYSA-O
• XLogP: 1.67
• TPSA: 115.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-ethoxypropyl)-N-(furan-2-ylmethyl)-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-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 7013312) is 6-amino-7-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-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-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-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-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is CCOCCC[n+]1c(N)c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc21.

What is the InChIKey of 6-amino-7-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-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 BYSLEMKTGXXJON-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N5O4/c1-2-30-11-6-10-27-19(23)16(21(28)24-14-15-7-5-12-31-15)13-17-20(27)25-18-8-3-4-9-26(18)22(17)29/h3-5,7-9,12-13,23H,2,6,10-11,14H2,1H3,(H,24,28)/p+1.

What are the key properties of 6-amino-7-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-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-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-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 422.47 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-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 7013312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).