15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene

C61H45N2+ — CID 123953065

About 15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene

15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene (PubChem CID 123953065) has the molecular formula C61H45N2+ and a molecular weight of 806.05 g/mol. Its IUPAC name is 15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene.

Molecular Properties

• Compound Name: 15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene
• PubChem CID: 123953065
• Molecular Formula: C61H45N2+
• Molecular Weight: 806.05 g/mol
• Exact Mass: 805.36
• IUPAC Name: 15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene
• SMILES: CCC1(CC)Cc2ccc(-c3cccc(-c4ccc5c(c4)c4cc6c7cc4n5-c4ccccc4-c4ccc5c(c4)C7(c4ccccc4-6)c4cc(C)ccc4-5)c3)cc2-c2cccc[n+]21
• InChI: InChI=1S/C61H45N2/c1-4-60(5-2)36-43-22-21-40(31-48(43)56-18-10-11-28-62(56)60)38-13-12-14-39(30-38)41-24-27-58-50(32-41)51-34-49-45-16-6-8-17-52(45)61-53-29-37(3)20-25-46(53)47-26-23-42(33-54(47)61)44-15-7-9-19-57(44)63(58)59(51)35-55(49)61/h6-35H,4-5,36H2,1-3H3/q+1
• InChIKey: FRURHRGQXMRLQD-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.05
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene?

The IUPAC name of 15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene (CID 123953065) is 15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene.

What is the SMILES notation for 15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene?

The canonical SMILES for 15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene is CCC1(CC)Cc2ccc(-c3cccc(-c4ccc5c(c4)c4cc6c7cc4n5-c4ccccc4-c4ccc5c(c4)C7(c4ccccc4-6)c4cc(C)ccc4-5)c3)cc2-c2cccc[n+]21.

What is the InChIKey of 15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene?

The InChIKey is FRURHRGQXMRLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45N2/c1-4-60(5-2)36-43-22-21-40(31-48(43)56-18-10-11-28-62(56)60)38-13-12-14-39(30-38)41-24-27-58-50(32-41)51-34-49-45-16-6-8-17-52(45)61-53-29-37(3)20-25-46(53)47-26-23-42(33-54(47)61)44-15-7-9-19-57(44)63(58)59(51)35-55(49)61/h6-35H,4-5,36H2,1-3H3/q+1.

What are the key properties of 15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene?

15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene has a molecular weight of 806.05 g/mol, XLogP of 14.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene is sourced from PubChem (CID 123953065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).