5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C24H19N3 — CID 164795913

About 5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 164795913) has the molecular formula C24H19N3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 164795913
• Molecular Formula: C24H19N3
• Molecular Weight: 349.44 g/mol
• Exact Mass: 349.16
• IUPAC Name: 5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: CC(C)[n+]1[c-]n(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)cc1
• InChI: InChI=1S/C24H19N3/c1-16(2)25-12-13-26(15-25)17-10-11-23-21(14-17)20-8-5-7-19-18-6-3-4-9-22(18)27(23)24(19)20/h3-14,16H,1-2H3
• InChIKey: NBMIDZVHYGYJII-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 13.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.44
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 164795913) is 5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is CC(C)[n+]1[c-]n(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)cc1.

What is the InChIKey of 5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is NBMIDZVHYGYJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3/c1-16(2)25-12-13-26(15-25)17-10-11-23-21(14-17)20-8-5-7-19-18-6-3-4-9-22(18)27(23)24(19)20/h3-14,16H,1-2H3.

What are the key properties of 5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 349.44 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 164795913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).