4-(3-propan-2-yl-2H-benzimidazol-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

C28H21N3 — CID 164795969

About 4-(3-propan-2-yl-2H-benzimidazol-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

4-(3-propan-2-yl-2H-benzimidazol-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 164795969) has the molecular formula C28H21N3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-(3-propan-2-yl-2H-benzimidazol-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: 4-(3-propan-2-yl-2H-benzimidazol-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: 164795969
• Molecular Formula: C28H21N3
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.17
• IUPAC Name: 4-(3-propan-2-yl-2H-benzimidazol-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(-c2ccc3c4cccc5c6ccccc6n(c3c2)c54)c2ccccc21
• InChI: InChI=1S/C28H21N3/c1-18(2)29-17-30(26-13-6-5-12-25(26)29)19-14-15-21-23-10-7-9-22-20-8-3-4-11-24(20)31(28(22)23)27(21)16-19/h3-16,18H,1-2H3
• InChIKey: PSSPHFZPQXMGDN-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 13.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	6.45
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 4-(3-propan-2-yl-2H-benzimidazol-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 4-(3-propan-2-yl-2H-benzimidazol-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 164795969) is 4-(3-propan-2-yl-2H-benzimidazol-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 4-(3-propan-2-yl-2H-benzimidazol-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 4-(3-propan-2-yl-2H-benzimidazol-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(-c2ccc3c4cccc5c6ccccc6n(c3c2)c54)c2ccccc21.

What is the InChIKey of 4-(3-propan-2-yl-2H-benzimidazol-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 PSSPHFZPQXMGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3/c1-18(2)29-17-30(26-13-6-5-12-25(26)29)19-14-15-21-23-10-7-9-22-20-8-3-4-11-24(20)31(28(22)23)27(21)16-19/h3-16,18H,1-2H3.

What are the key properties of 4-(3-propan-2-yl-2H-benzimidazol-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?

4-(3-propan-2-yl-2H-benzimidazol-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 399.50 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-propan-2-yl-2H-benzimidazol-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 164795969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).