18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene

C84H72N9O12+3 — CID 158325036

About 18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene

18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene (PubChem CID 158325036) has the molecular formula C84H72N9O12+3 and a molecular weight of 1399.55 g/mol. Its IUPAC name is 18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene.

Molecular Properties

• Compound Name: 18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene
• PubChem CID: 158325036
• Molecular Formula: C84H72N9O12+3
• Molecular Weight: 1399.55 g/mol
• Exact Mass: 1398.53
• IUPAC Name: 18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene
• SMILES: COc1cc2c(c(-c3ccc4nc[nH]c4c3)c1OC)C=CC1c3ccc4c(c3C=[N+](C)C21)OCO4.COc1cc2c(cc1OC)C1C(C(c3ccc4nc[nH]c4c3)=C2)c2ccc3c(c2C=[N+]1C)OCO3.COc1cc2c(cc1OC)C1C(C=C2c2ccc3nc[nH]c3c2)c2ccc3c(c2C=[N+]1C)OCO3
• InChI: InChI=1S/3C28H24N3O4/c1-31-12-20-16(7-9-23-27(20)35-14-34-23)18-6-5-17-19(26(18)31)11-24(32-2)28(33-3)25(17)15-4-8-21-22(10-15)30-13-29-21;1-31-12-20-17(5-7-23-28(20)35-14-34-23)26-18(15-4-6-21-22(9-15)30-13-29-21)8-16-10-24(32-2)25(33-3)11-19(16)27(26)31;1-31-12-21-16(5-7-24-28(21)35-14-34-24)19-9-17(15-4-6-22-23(8-15)30-13-29-22)18-10-25(32-2)26(33-3)11-20(18)27(19)31/h4-13,18,26H,14H2,1-3H3,(H,29,30);4-13,26-27H,14H2,1-3H3,(H,29,30);4-13,19,27H,14H2,1-3H3,(H,29,30)/q3*+1
• InChIKey: GPHNLZPNWMHGPB-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 205.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.55
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene?

The IUPAC name of 18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene (CID 158325036) is 18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene.

What is the SMILES notation for 18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene?

The canonical SMILES for 18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene is COc1cc2c(c(-c3ccc4nc[nH]c4c3)c1OC)C=CC1c3ccc4c(c3C=[N+](C)C21)OCO4.COc1cc2c(cc1OC)C1C(C(c3ccc4nc[nH]c4c3)=C2)c2ccc3c(c2C=[N+]1C)OCO3.COc1cc2c(cc1OC)C1C(C=C2c2ccc3nc[nH]c3c2)c2ccc3c(c2C=[N+]1C)OCO3.

What is the InChIKey of 18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene?

The InChIKey is GPHNLZPNWMHGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H24N3O4/c1-31-12-20-16(7-9-23-27(20)35-14-34-23)18-6-5-17-19(26(18)31)11-24(32-2)28(33-3)25(17)15-4-8-21-22(10-15)30-13-29-21;1-31-12-20-17(5-7-23-28(20)35-14-34-23)26-18(15-4-6-21-22(9-15)30-13-29-21)8-16-10-24(32-2)25(33-3)11-19(16)27(26)31;1-31-12-21-16(5-7-24-28(21)35-14-34-24)19-9-17(15-4-6-22-23(8-15)30-13-29-22)18-10-25(32-2)26(33-3)11-20(18)27(19)31/h4-13,18,26H,14H2,1-3H3,(H,29,30);4-13,26-27H,14H2,1-3H3,(H,29,30);4-13,19,27H,14H2,1-3H3,(H,29,30)/q3*+1.

What are the key properties of 18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene?

18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene has a molecular weight of 1399.55 g/mol, XLogP of 14.32, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;20-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene;21-(3H-benzimidazol-5-yl)-16,17-dimethoxy-12-methyl-6,8-dioxa-12-azoniapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,5(9),11,14,16,18,20-octaene is sourced from PubChem (CID 158325036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).