7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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

C138H126N12O15+6 — CID 162175906

IUPAC7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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
SMILESCCCCOc1ccc2c(c1)n1c(=O)c3cccc4c(C)ccc(c43)c1[n+]2C.CCOc1ccc2c(c1)n1c(=O)c3ccc(CC)c4cccc(c43)c1[n+]2CCO.CCOc1ccc2c(c1)n1c(=O)c3cccc4c(CC)ccc(c43)c1[n+]2CCO.CCc1ccc2c(=O)n3c4cc(OC)ccc4[n+](C)c3c3cccc1c23.CCc1ccc2c3c1cccc3c(=O)n1c3cc(OC)ccc3[n+](C)c21.COc1cc2c(cc1OC)[n+](C)c1c3ccc(C)c4cccc(c(=O)n21)c43
InChIInChI=1S/2C24H23N2O3.C24H23N2O2.C22H19N2O3.2C22H19N2O2/c1-3-15-8-10-18-22-17(15)6-5-7-19(22)24(28)26-21-14-16(29-4-2)9-11-20(21)25(12-13-27)23(18)26;1-3-15-8-10-19-22-17(15)6-5-7-18(22)23-25(12-13-27)20-11-9-16(29-4-2)14-21(20)26(23)24(19)28;1-4-5-13-28-16-10-12-20-21(14-16)26-23(25(20)3)18-11-9-15(2)17-7-6-8-19(22(17)18)24(26)27;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;1-4-13-8-10-16-20-15(13)6-5-7-17(20)22(25)24-19-12-14(26-3)9-11-18(19)23(2)21(16)24;1-4-13-8-10-17-20-15(13)6-5-7-16(20)21-23(2)18-11-9-14(26-3)12-19(18)24(21)22(17)25/h2*5-11,14,27H,3-4,12-13H2,1-2H3;6-12,14H,4-5,13H2,1-3H3;5-11H,1-4H3;2*5-12H,4H2,1-3H3/q6*+1
InChIKeyZOJWNRMTMHXXRA-UHFFFAOYSA-N
MW2192.59 g/mol
LogP21.92
Rot. Bonds20

About 7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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

7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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 (PubChem CID 162175906) has the molecular formula C138H126N12O15+6 and a molecular weight of 2192.59 g/mol. Its IUPAC name is 7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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.

Molecular Properties

Compound Name7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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
PubChem CID162175906
Molecular FormulaC138H126N12O15+6
Molecular Weight2192.59 g/mol
Exact Mass2190.94
IUPAC Name7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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
SMILESCCCCOc1ccc2c(c1)n1c(=O)c3cccc4c(C)ccc(c43)c1[n+]2C.CCOc1ccc2c(c1)n1c(=O)c3ccc(CC)c4cccc(c43)c1[n+]2CCO.CCOc1ccc2c(c1)n1c(=O)c3cccc4c(CC)ccc(c43)c1[n+]2CCO.CCc1ccc2c(=O)n3c4cc(OC)ccc4[n+](C)c3c3cccc1c23.CCc1ccc2c3c1cccc3c(=O)n1c3cc(OC)ccc3[n+](C)c21.COc1cc2c(cc1OC)[n+](C)c1c3ccc(C)c4cccc(c(=O)n21)c43
InChIInChI=1S/2C24H23N2O3.C24H23N2O2.C22H19N2O3.2C22H19N2O2/c1-3-15-8-10-18-22-17(15)6-5-7-19(22)24(28)26-21-14-16(29-4-2)9-11-20(21)25(12-13-27)23(18)26;1-3-15-8-10-19-22-17(15)6-5-7-18(22)23-25(12-13-27)20-11-9-16(29-4-2)14-21(20)26(23)24(19)28;1-4-5-13-28-16-10-12-20-21(14-16)26-23(25(20)3)18-11-9-15(2)17-7-6-8-19(22(17)18)24(26)27;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;1-4-13-8-10-16-20-15(13)6-5-7-17(20)22(25)24-19-12-14(26-3)9-11-18(19)23(2)21(16)24;1-4-13-8-10-17-20-15(13)6-5-7-16(20)21-23(2)18-11-9-14(26-3)12-19(18)24(21)22(17)25/h2*5-11,14,27H,3-4,12-13H2,1-2H3;6-12,14H,4-5,13H2,1-3H3;5-11H,1-4H3;2*5-12H,4H2,1-3H3/q6*+1
InChIKeyZOJWNRMTMHXXRA-UHFFFAOYSA-N
XLogP21.92
TPSA257.23 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002192.59
LogP ≤ 521.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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 with MolForge

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Related Compounds

3-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-2,6-difluorobenzamide;N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3,5-difluoropyridine-4-carboxamide;N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-2-fluorobenzamide;N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3-fluoropyridine-4-carboxamide;N-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine
CID 173170211
3-[5-[5-Ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-2,6-difluorobenzamide;2-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3,5-difluoropyridine-4-carboxamide;3-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-2-fluorobenzamide;2-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3-fluoropyridine-4-carboxamide;2-[5-[5-ethoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3-methylpyridine-4-carboxamide;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine
CID 173422544
2,11-Diethoxybisbenzimidazo(2,1-b:2',1'-i)benzo(lmn)(3,8)phenanthroline-8,17-dione
CID 82361
3,12-Diethoxybisbenzimidazo(2,1-b:1',2'-j)benzo(lmn)(3,8)phenanthroline-6,9-dione
CID 82407
7,20-Diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione
CID 21115837
6,21-Diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione
CID 20587610
10,11,28,29-Tetramethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 20671131
10,11,28,29-Tetramethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 20671132
11,29-Dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 20671133
11,28-Dimethoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione
CID 20671134
10,11,28,29-Tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 58309866
10,11,28,29-Tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 58309870

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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?
The IUPAC name of 7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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 (CID 162175906) is 7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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.
What is the SMILES notation for 7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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?
The canonical SMILES for 7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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 is CCCCOc1ccc2c(c1)n1c(=O)c3cccc4c(C)ccc(c43)c1[n+]2C.CCOc1ccc2c(c1)n1c(=O)c3ccc(CC)c4cccc(c43)c1[n+]2CCO.CCOc1ccc2c(c1)n1c(=O)c3cccc4c(CC)ccc(c43)c1[n+]2CCO.CCc1ccc2c(=O)n3c4cc(OC)ccc4[n+](C)c3c3cccc1c23.CCc1ccc2c3c1cccc3c(=O)n1c3cc(OC)ccc3[n+](C)c21.COc1cc2c(cc1OC)[n+](C)c1c3ccc(C)c4cccc(c(=O)n21)c43.
What is the InChIKey of 7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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?
The InChIKey is ZOJWNRMTMHXXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23N2O3.C24H23N2O2.C22H19N2O3.2C22H19N2O2/c1-3-15-8-10-18-22-17(15)6-5-7-19(22)24(28)26-21-14-16(29-4-2)9-11-20(21)25(12-13-27)23(18)26;1-3-15-8-10-19-22-17(15)6-5-7-18(22)23-25(12-13-27)20-11-9-16(29-4-2)14-21(20)26(23)24(19)28;1-4-5-13-28-16-10-12-20-21(14-16)26-23(25(20)3)18-11-9-15(2)17-7-6-8-19(22(17)18)24(26)27;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;1-4-13-8-10-16-20-15(13)6-5-7-17(20)22(25)24-19-12-14(26-3)9-11-18(19)23(2)21(16)24;1-4-13-8-10-17-20-15(13)6-5-7-16(20)21-23(2)18-11-9-14(26-3)12-19(18)24(21)22(17)25/h2*5-11,14,27H,3-4,12-13H2,1-2H3;6-12,14H,4-5,13H2,1-3H3;5-11H,1-4H3;2*5-12H,4H2,1-3H3/q6*+1.
What are the key properties of 7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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?
7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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 has a molecular weight of 2192.59 g/mol, XLogP of 21.92, 20 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-3,17-dimethyl-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;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;7-ethoxy-15-ethyl-3-(2-hydroxyethyl)-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;7-ethoxy-17-ethyl-3-(2-hydroxyethyl)-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;15-ethyl-7-methoxy-3-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;17-ethyl-7-methoxy-3-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 is sourced from PubChem (CID 162175906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).