(1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C23H21N2O5+ — CID 7086484

About (1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 7086484) has the molecular formula C23H21N2O5+ and a molecular weight of 405.43 g/mol. Its IUPAC name is (1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 7086484
• Molecular Formula: C23H21N2O5+
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.14
• IUPAC Name: (1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]3c4ccccc4C=C[NH+]23)c1
• InChI: InChI=1S/C23H20N2O5/c1-29-13-7-8-16(30-2)15(11-13)21(26)20-18-17(22(27)24-23(18)28)19-14-6-4-3-5-12(14)9-10-25(19)20/h3-11,17-20H,1-2H3,(H,24,27,28)/p+1/t17-,18+,19+,20-/m0/s1
• InChIKey: DYBOMRGHBDPBGX-NMLBUPMWSA-O
• XLogP: 0.77
• TPSA: 86.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 7086484) is (1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]3c4ccccc4C=C[NH+]23)c1.

What is the InChIKey of (1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is DYBOMRGHBDPBGX-NMLBUPMWSA-O. The full InChI is InChI=1S/C23H20N2O5/c1-29-13-7-8-16(30-2)15(11-13)21(26)20-18-17(22(27)24-23(18)28)19-14-6-4-3-5-12(14)9-10-25(19)20/h3-11,17-20H,1-2H3,(H,24,27,28)/p+1/t17-,18+,19+,20-/m0/s1.

What are the key properties of (1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 405.43 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 7086484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).