4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium

C155H186N13O6+11 — CID 158440597

About 4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium

4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium (PubChem CID 158440597) has the molecular formula C155H186N13O6+11 and a molecular weight of 2327.28 g/mol. Its IUPAC name is 4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium.

Molecular Properties

• Compound Name: 4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium
• PubChem CID: 158440597
• Molecular Formula: C155H186N13O6+11
• Molecular Weight: 2327.28 g/mol
• Exact Mass: 2325.46
• IUPAC Name: 4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium
• SMILES: C.C.C.CCCC[N+](CCCC)(CCCC)CCc1ccccc1-c1cc(C)c2c(c1)C=[N+]1C3CCCCC3[N+]3=Cc4cc(-c5ccccc5CCC)cc(C)c4OC31O2.Cc1cc(-c2ccccc2CCC[n+]2ccccc2)cc2c1OC13Oc4c(C)cc(-c5ccccc5CCC[n+]5ccccc5)cc4C=[N+]1C1CCCCC1[N+]3=C2.Cc1cc(-c2ccccc2CCCn2cc[n+](C)c2)cc2c1OC13Oc4c(C)cc(-c5ccccc5CCCn5cc[n+](C)c5)cc4C=[N+]1C1CCCCC1[N+]3=C2
• InChI: InChI=1S/C52H68N3O2.C51H52N4O2.C49H54N6O2.3CH4/c1-7-11-28-55(29-12-8-2,30-13-9-3)31-27-41-22-15-17-24-47(41)43-33-39(6)51-45(35-43)37-54-49-26-19-18-25-48(49)53-36-44-34-42(46-23-16-14-21-40(46)20-10-4)32-38(5)50(44)56-52(53,54)57-51;1-37-31-41(45-21-7-5-17-39(45)19-15-29-52-25-11-3-12-26-52)33-43-35-54-47-23-9-10-24-48(47)55-36-44-34-42(32-38(2)50(44)57-51(54,55)56-49(37)43)46-22-8-6-18-40(46)20-16-30-53-27-13-4-14-28-53;1-35-27-39(43-17-7-5-13-37(43)15-11-21-52-25-23-50(3)33-52)29-41-31-54-45-19-9-10-20-46(45)55-32-42-30-40(28-36(2)48(42)57-49(54,55)56-47(35)41)44-18-8-6-14-38(44)16-12-22-53-26-24-51(4)34-53;;;/h14-17,21-24,32-37,48-49H,7-13,18-20,25-31H2,1-6H3;3-8,11-14,17-18,21-22,25-28,31-36,47-48H,9-10,15-16,19-20,23-24,29-30H2,1-2H3;5-8,13-14,17-18,23-34,45-46H,9-12,15-16,19-22H2,1-4H3;3*1H4/q+3;2*+4
• InChIKey: HXFLGEIOKDNHPP-UHFFFAOYSA-N
• XLogP: 29.74
• TPSA: 98.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2327.28
LogP ≤ 5	29.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium?

The IUPAC name of 4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium (CID 158440597) is 4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium.

What is the SMILES notation for 4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium?

The canonical SMILES for 4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium is C.C.C.CCCC[N+](CCCC)(CCCC)CCc1ccccc1-c1cc(C)c2c(c1)C=[N+]1C3CCCCC3[N+]3=Cc4cc(-c5ccccc5CCC)cc(C)c4OC31O2.Cc1cc(-c2ccccc2CCC[n+]2ccccc2)cc2c1OC13Oc4c(C)cc(-c5ccccc5CCC[n+]5ccccc5)cc4C=[N+]1C1CCCCC1[N+]3=C2.Cc1cc(-c2ccccc2CCCn2cc[n+](C)c2)cc2c1OC13Oc4c(C)cc(-c5ccccc5CCCn5cc[n+](C)c5)cc4C=[N+]1C1CCCCC1[N+]3=C2.

What is the InChIKey of 4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium?

The InChIKey is HXFLGEIOKDNHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68N3O2.C51H52N4O2.C49H54N6O2.3CH4/c1-7-11-28-55(29-12-8-2,30-13-9-3)31-27-41-22-15-17-24-47(41)43-33-39(6)51-45(35-43)37-54-49-26-19-18-25-48(49)53-36-44-34-42(46-23-16-14-21-40(46)20-10-4)32-38(5)50(44)56-52(53,54)57-51;1-37-31-41(45-21-7-5-17-39(45)19-15-29-52-25-11-3-12-26-52)33-43-35-54-47-23-9-10-24-48(47)55-36-44-34-42(32-38(2)50(44)57-51(54,55)56-49(37)43)46-22-8-6-18-40(46)20-16-30-53-27-13-4-14-28-53;1-35-27-39(43-17-7-5-13-37(43)15-11-21-52-25-23-50(3)33-52)29-41-31-54-45-19-9-10-20-46(45)55-32-42-30-40(28-36(2)48(42)57-49(54,55)56-47(35)41)44-18-8-6-14-38(44)16-12-22-53-26-24-51(4)34-53;;;/h14-17,21-24,32-37,48-49H,7-13,18-20,25-31H2,1-6H3;3-8,11-14,17-18,21-22,25-28,31-36,47-48H,9-10,15-16,19-20,23-24,29-30H2,1-2H3;5-8,13-14,17-18,23-34,45-46H,9-12,15-16,19-22H2,1-4H3;3*1H4/q+3;2*+4;;;.

What are the key properties of 4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium?

4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium has a molecular weight of 2327.28 g/mol, XLogP of 29.74, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,23-dimethyl-6,21-bis[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]-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;4,23-dimethyl-6,21-bis[2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-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;methane;tributyl-[2-[2-[4,23-dimethyl-21-(2-propylphenyl)-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-octaen-6-yl]phenyl]ethyl]azanium is sourced from PubChem (CID 158440597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).