9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C59H67N3O+2 — CID 123803444

About 9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 123803444) has the molecular formula C59H67N3O+2 and a molecular weight of 834.20 g/mol. Its IUPAC name is 9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
• PubChem CID: 123803444
• Molecular Formula: C59H67N3O+2
• Molecular Weight: 834.20 g/mol
• Exact Mass: 833.53
• IUPAC Name: 9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
• SMILES: CCCCCC(C)c1cccc(C(C)C)c1-n1c2[n+](c3ccccc31)C(C)(CC)C(CC)(CCC1c3ccc4c(oc5ccccc54)c3-c3cc(C(C)C)cc[n+]31)c1ccccc1-2
• InChI: InChI=1S/C59H67N3O/c1-10-13-14-22-40(8)43-26-21-25-42(39(6)7)55(43)61-50-28-18-19-29-51(50)62-57(61)46-24-15-17-27-48(46)59(12-3,58(62,9)11-2)35-33-49-47-32-31-45-44-23-16-20-30-53(44)63-56(45)54(47)52-37-41(38(4)5)34-36-60(49)52/h15-21,23-32,34,36-40,49H,10-14,22,33,35H2,1-9H3/q+2
• InChIKey: AQQSWTUQCUTVID-UHFFFAOYSA-N
• XLogP: 15.54
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.20
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The IUPAC name of 9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 123803444) is 9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

What is the SMILES notation for 9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The canonical SMILES for 9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is CCCCCC(C)c1cccc(C(C)C)c1-n1c2[n+](c3ccccc31)C(C)(CC)C(CC)(CCC1c3ccc4c(oc5ccccc54)c3-c3cc(C(C)C)cc[n+]31)c1ccccc1-2.

What is the InChIKey of 9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The InChIKey is AQQSWTUQCUTVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H67N3O/c1-10-13-14-22-40(8)43-26-21-25-42(39(6)7)55(43)61-50-28-18-19-29-51(50)62-57(61)46-24-15-17-27-48(46)59(12-3,58(62,9)11-2)35-33-49-47-32-31-45-44-23-16-20-30-53(44)63-56(45)54(47)52-37-41(38(4)5)34-36-60(49)52/h15-21,23-32,34,36-40,49H,10-14,22,33,35H2,1-9H3/q+2.

What are the key properties of 9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 834.20 g/mol, XLogP of 15.54, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 123803444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).