(15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C28H23N4O2+ — CID 102362681

About (15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 102362681) has the molecular formula C28H23N4O2+ and a molecular weight of 447.52 g/mol. Its IUPAC name is (15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 102362681
• Molecular Formula: C28H23N4O2+
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.18
• IUPAC Name: (15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1Cc1c[n+](Cc2ccccc2)[nH]n1
• InChI: InChI=1S/C28H22N4O2/c33-27-25-23-19-10-4-5-11-20(19)24(22-13-7-6-12-21(22)23)26(25)28(34)32(27)16-18-15-31(30-29-18)14-17-8-2-1-3-9-17/h1-13,15,23-26H,14,16H2/p+1/t23?,24?,25-,26+
• InChIKey: KELZNAMLONYVQP-TXFWVUOCSA-O
• XLogP: 3.14
• TPSA: 69.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 102362681) is (15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1Cc1c[n+](Cc2ccccc2)[nH]n1.

What is the InChIKey of (15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is KELZNAMLONYVQP-TXFWVUOCSA-O. The full InChI is InChI=1S/C28H22N4O2/c33-27-25-23-19-10-4-5-11-20(19)24(22-13-7-6-12-21(22)23)26(25)28(34)32(27)16-18-15-31(30-29-18)14-17-8-2-1-3-9-17/h1-13,15,23-26H,14,16H2/p+1/t23?,24?,25-,26+.

What are the key properties of (15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 447.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19R)-17-[(1-benzyl-2H-triazol-1-ium-4-yl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 102362681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).