6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

C45H40N3O2+ — CID 176823151

About 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (PubChem CID 176823151) has the molecular formula C45H40N3O2+ and a molecular weight of 657.85 g/mol. Its IUPAC name is 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
• PubChem CID: 176823151
• Molecular Formula: C45H40N3O2+
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.33
• IUPAC Name: 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c2ccc2oc3c(-c4n(-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c5ccccc5[n+]4C)c(C)ccc3c21
• InChI: InChI=1S/C45H40N3O2/c1-25(2)34-23-30(29-13-9-8-10-14-29)24-35(26(3)4)41(34)48-37-16-12-11-15-36(37)47(7)45(48)39-27(5)17-19-33-40-38(49-43(33)39)22-21-31-32-20-18-28(6)46-44(32)50-42(31)40/h8-26H,1-7H3/q+1/i6D3
• InChIKey: MJRSWJPOQNGLEO-UNLAWSRZSA-N
• XLogP: 11.85
• TPSA: 47.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The IUPAC name of 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (CID 176823151) is 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

What is the SMILES notation for 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The canonical SMILES for 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is [2H]C([2H])([2H])c1ccc2c(n1)oc1c2ccc2oc3c(-c4n(-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c5ccccc5[n+]4C)c(C)ccc3c21.

What is the InChIKey of 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The InChIKey is MJRSWJPOQNGLEO-UNLAWSRZSA-N. The full InChI is InChI=1S/C45H40N3O2/c1-25(2)34-23-30(29-13-9-8-10-14-29)24-35(26(3)4)41(34)48-37-16-12-11-15-36(37)47(7)45(48)39-27(5)17-19-33-40-38(49-43(33)39)22-21-31-32-20-18-28(6)46-44(32)50-42(31)40/h8-26H,1-7H3/q+1/i6D3.

What are the key properties of 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene has a molecular weight of 657.85 g/mol, XLogP of 11.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is sourced from PubChem (CID 176823151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).