4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene

C44H52N12O2+2 — CID 58320060

About 4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene

4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene (PubChem CID 58320060) has the molecular formula C44H52N12O2+2 and a molecular weight of 780.98 g/mol. Its IUPAC name is 4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene.

Molecular Properties

• Compound Name: 4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene
• PubChem CID: 58320060
• Molecular Formula: C44H52N12O2+2
• Molecular Weight: 780.98 g/mol
• Exact Mass: 780.43
• IUPAC Name: 4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene
• SMILES: Cc1cc(Cn2cc(CCCn3ccnc3)nn2)cc2c1OC13Oc4c(cc(Cn5cc(CCCn6ccnc6)nn5)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2
• InChI: InChI=1S/C44H52N12O2/c1-31-19-32(23-53-27-36(47-49-53)9-7-15-51-17-13-45-29-51)20-34-25-55-39-11-5-6-12-40(39)56-26-35-21-33(22-38(43(2,3)4)42(35)58-44(55,56)57-41(31)34)24-54-28-37(48-50-54)10-8-16-52-18-14-46-30-52/h13-14,17-22,25-30,39-40H,5-12,15-16,23-24H2,1-4H3/q+2
• InChIKey: YCVXPJNMAVNAKI-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 121.54 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.98
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene?

The IUPAC name of 4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene (CID 58320060) is 4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene.

What is the SMILES notation for 4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene?

The canonical SMILES for 4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene is Cc1cc(Cn2cc(CCCn3ccnc3)nn2)cc2c1OC13Oc4c(cc(Cn5cc(CCCn6ccnc6)nn5)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2.

What is the InChIKey of 4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene?

The InChIKey is YCVXPJNMAVNAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N12O2/c1-31-19-32(23-53-27-36(47-49-53)9-7-15-51-17-13-45-29-51)20-34-25-55-39-11-5-6-12-40(39)56-26-35-21-33(22-38(43(2,3)4)42(35)58-44(55,56)57-41(31)34)24-54-28-37(48-50-54)10-8-16-52-18-14-46-30-52/h13-14,17-22,25-30,39-40H,5-12,15-16,23-24H2,1-4H3/q+2.

What are the key properties of 4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene?

4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene has a molecular weight of 780.98 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-6,21-bis[[4-(3-imidazol-1-ylpropyl)triazol-1-yl]methyl]-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene is sourced from PubChem (CID 58320060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).