3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride

C138H126ClN12O16+5 — CID 159712353

About 3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride

3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride (PubChem CID 159712353) has the molecular formula C138H126ClN12O16+5 and a molecular weight of 2244.05 g/mol. Its IUPAC name is 3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride.

Molecular Properties

• Compound Name: 3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride
• PubChem CID: 159712353
• Molecular Formula: C138H126ClN12O16+5
• Molecular Weight: 2244.05 g/mol
• Exact Mass: 2241.91
• IUPAC Name: 3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride
• SMILES: CCCC[n+]1c2ccc(OCC)cc2n2c(=O)c3ccc(C)c4cccc(c43)c21.CCCC[n+]1c2ccc(OCC)cc2n2c(=O)c3cccc4c(C)ccc(c43)c21.COc1cc2c(cc1OC)[n+](C)c1c3ccc(C)c4cccc(c(=O)n21)c43.COc1cc2c(cc1OC)[n+](C)c1c3ccc(C)c4cccc(c(=O)n21)c43.COc1cc2c(cc1OC)[n+](C)c1c3cccc4c(C)ccc(c(=O)n21)c43.COc1cc2c(cc1OC)[n+](C)c1c3cccc4c(C)ccc(c(=O)n21)c43.[Cl-]
• InChI: InChI=1S/2C25H25N2O2.4C22H19N2O3.ClH/c1-4-6-14-26-21-13-11-17(29-5-2)15-22(21)27-24(26)19-12-10-16(3)18-8-7-9-20(23(18)19)25(27)28;1-4-6-14-26-21-13-11-17(29-5-2)15-22(21)27-24(26)19-9-7-8-18-16(3)10-12-20(23(18)19)25(27)28;2*1-12-8-9-14-20-13(12)6-5-7-15(20)22(25)24-17-11-19(27-4)18(26-3)10-16(17)23(2)21(14)24;2*1-12-8-9-15-20-13(12)6-5-7-14(20)21-23(2)16-10-18(26-3)19(27-4)11-17(16)24(21)22(15)25;/h2*7-13,15H,4-6,14H2,1-3H3;4*5-11H,1-4H3;1H/q6*+1;/p-1
• InChIKey: JQCKKKVLFYDZJF-UHFFFAOYSA-M
• XLogP: 20.38
• TPSA: 244.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2244.05
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride?

The IUPAC name of 3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride (CID 159712353) is 3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride.

What is the SMILES notation for 3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride?

The canonical SMILES for 3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride is CCCC[n+]1c2ccc(OCC)cc2n2c(=O)c3ccc(C)c4cccc(c43)c21.CCCC[n+]1c2ccc(OCC)cc2n2c(=O)c3cccc4c(C)ccc(c43)c21.COc1cc2c(cc1OC)[n+](C)c1c3ccc(C)c4cccc(c(=O)n21)c43.COc1cc2c(cc1OC)[n+](C)c1c3ccc(C)c4cccc(c(=O)n21)c43.COc1cc2c(cc1OC)[n+](C)c1c3cccc4c(C)ccc(c(=O)n21)c43.COc1cc2c(cc1OC)[n+](C)c1c3cccc4c(C)ccc(c(=O)n21)c43.[Cl-].

What is the InChIKey of 3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride?

The InChIKey is JQCKKKVLFYDZJF-UHFFFAOYSA-M. The full InChI is InChI=1S/2C25H25N2O2.4C22H19N2O3.ClH/c1-4-6-14-26-21-13-11-17(29-5-2)15-22(21)27-24(26)19-12-10-16(3)18-8-7-9-20(23(18)19)25(27)28;1-4-6-14-26-21-13-11-17(29-5-2)15-22(21)27-24(26)19-9-7-8-18-16(3)10-12-20(23(18)19)25(27)28;2*1-12-8-9-14-20-13(12)6-5-7-15(20)22(25)24-17-11-19(27-4)18(26-3)10-16(17)23(2)21(14)24;2*1-12-8-9-15-20-13(12)6-5-7-14(20)21-23(2)16-10-18(26-3)19(27-4)11-17(16)24(21)22(15)25;/h2*7-13,15H,4-6,14H2,1-3H3;4*5-11H,1-4H3;1H/q6*+1;/p-1.

What are the key properties of 3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride?

3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride has a molecular weight of 2244.05 g/mol, XLogP of 20.38, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-7-ethoxy-15-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one;3-butyl-7-ethoxy-17-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;bis(6,7-dimethoxy-3,15-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one);bis(6,7-dimethoxy-3,17-dimethyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one);chloride is sourced from PubChem (CID 159712353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).