15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene

C51H44N3O3+ — CID 176823442

About 15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene

15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene (PubChem CID 176823442) has the molecular formula C51H44N3O3+ and a molecular weight of 749.95 g/mol. Its IUPAC name is 15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene.

Molecular Properties

• Compound Name: 15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene
• PubChem CID: 176823442
• Molecular Formula: C51H44N3O3+
• Molecular Weight: 749.95 g/mol
• Exact Mass: 749.36
• IUPAC Name: 15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)OC1c3c(oc4c(-c5n(-c6c(C(C)C)cc(-c7ccccc7)cc6C(C)C)c6ccccc6[n+]5C)c(C)ccc34)-c3oc4ccccc4c3C21
• InChI: InChI=1S/C51H44N3O3/c1-27(2)36-25-32(31-15-9-8-10-16-31)26-37(28(3)4)45(36)54-39-19-13-12-18-38(39)53(7)51(54)41-29(5)21-23-34-44-47-43(35-24-22-30(6)52-50(35)57-47)42-33-17-11-14-20-40(33)55-48(42)49(44)56-46(34)41/h8-28,43,47H,1-7H3/q+1/i6D3
• InChIKey: CFRGJRVVHZIHOC-UNLAWSRZSA-N
• XLogP: 12.79
• TPSA: 57.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.95
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene?

The IUPAC name of 15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene (CID 176823442) is 15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene.

What is the SMILES notation for 15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene?

The canonical SMILES for 15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene is [2H]C([2H])([2H])c1ccc2c(n1)OC1c3c(oc4c(-c5n(-c6c(C(C)C)cc(-c7ccccc7)cc6C(C)C)c6ccccc6[n+]5C)c(C)ccc34)-c3oc4ccccc4c3C21.

What is the InChIKey of 15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene?

The InChIKey is CFRGJRVVHZIHOC-UNLAWSRZSA-N. The full InChI is InChI=1S/C51H44N3O3/c1-27(2)36-25-32(31-15-9-8-10-16-31)26-37(28(3)4)45(36)54-39-19-13-12-18-38(39)53(7)51(54)41-29(5)21-23-34-44-47-43(35-24-22-30(6)52-50(35)57-47)42-33-17-11-14-20-40(33)55-48(42)49(44)56-46(34)41/h8-28,43,47H,1-7H3/q+1/i6D3.

What are the key properties of 15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene?

15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene has a molecular weight of 749.95 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-16-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-6-(trideuteriomethyl)-9,18,21-trioxa-7-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,22,24,26-undecaene is sourced from PubChem (CID 176823442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).