7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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

C113H101N10O12+5 — CID 159605041

IUPAC7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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
SMILESCCOc1ccc2c(c1)n1c(=O)c3ccc(C)c4cccc(c43)c1[n+]2C.CCOc1ccc2c(c1)n1c(=O)c3ccc(CC)c4cccc(c43)c1[n+]2C.CCOc1ccc2c(c1)n1c(=O)c3cccc4c(C)ccc(c43)c1[n+]2C.CCc1ccc2c(=O)n3c4cc(OC)c(OC)cc4[n+](C)c3c3cccc1c23.CCc1ccc2c3c1cccc3c(=O)n1c3cc(OC)c(OC)cc3[n+](C)c21
InChIInChI=1S/2C23H21N2O3.C23H21N2O2.2C22H19N2O2/c1-5-13-9-10-15-21-14(13)7-6-8-16(21)23(26)25-18-12-20(28-4)19(27-3)11-17(18)24(2)22(15)25;1-5-13-9-10-16-21-14(13)7-6-8-15(21)22-24(2)17-11-19(27-3)20(28-4)12-18(17)25(22)23(16)26;1-4-14-9-11-18-21-16(14)7-6-8-17(21)22-24(3)19-12-10-15(27-5-2)13-20(19)25(22)23(18)26;1-4-26-14-9-11-18-19(12-14)24-21(23(18)3)16-10-8-13(2)15-6-5-7-17(20(15)16)22(24)25;1-4-26-14-9-11-18-19(12-14)24-21(23(18)3)16-7-5-6-15-13(2)8-10-17(20(15)16)22(24)25/h2*6-12H,5H2,1-4H3;6-13H,4-5H2,1-3H3;2*5-12H,4H2,1-3H3/q5*+1
InChIKeyMLYYJUTZLVHQIB-UHFFFAOYSA-N
MW1791.11 g/mol
LogP18.64
Rot. Bonds13

About 7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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 (PubChem CID 159605041) has the molecular formula C113H101N10O12+5 and a molecular weight of 1791.11 g/mol. Its IUPAC name is 7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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.

Molecular Properties

Compound Name7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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
PubChem CID159605041
Molecular FormulaC113H101N10O12+5
Molecular Weight1791.11 g/mol
Exact Mass1789.76
IUPAC Name7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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
SMILESCCOc1ccc2c(c1)n1c(=O)c3ccc(C)c4cccc(c43)c1[n+]2C.CCOc1ccc2c(c1)n1c(=O)c3ccc(CC)c4cccc(c43)c1[n+]2C.CCOc1ccc2c(c1)n1c(=O)c3cccc4c(C)ccc(c43)c1[n+]2C.CCc1ccc2c(=O)n3c4cc(OC)c(OC)cc4[n+](C)c3c3cccc1c23.CCc1ccc2c3c1cccc3c(=O)n1c3cc(OC)c(OC)cc3[n+](C)c21
InChIInChI=1S/2C23H21N2O3.C23H21N2O2.2C22H19N2O2/c1-5-13-9-10-15-21-14(13)7-6-8-16(21)23(26)25-18-12-20(28-4)19(27-3)11-17(18)24(2)22(15)25;1-5-13-9-10-16-21-14(13)7-6-8-15(21)22-24(2)17-11-19(27-3)20(28-4)12-18(17)25(22)23(16)26;1-4-14-9-11-18-21-16(14)7-6-8-17(21)22-24(3)19-12-10-15(27-5-2)13-20(19)25(22)23(18)26;1-4-26-14-9-11-18-19(12-14)24-21(23(18)3)16-10-8-13(2)15-6-5-7-17(20(15)16)22(24)25;1-4-26-14-9-11-18-19(12-14)24-21(23(18)3)16-7-5-6-15-13(2)8-10-17(20(15)16)22(24)25/h2*6-12H,5H2,1-4H3;6-13H,4-5H2,1-3H3;2*5-12H,4H2,1-3H3/q5*+1
InChIKeyMLYYJUTZLVHQIB-UHFFFAOYSA-N
XLogP18.64
TPSA191.41 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001791.11
LogP ≤ 518.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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 with MolForge

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Related Compounds

7-Chloro-3-methyl-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one;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;6,7-dimethoxy-17-(4-methoxyphenyl)sulfanyl-3-methyl-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-17-ethyl-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;6-methoxy-15-(4-methoxyphenyl)sulfanyl-3,7-dimethyl-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-methyl-6-(trifluoromethyl)-10-aza-3-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
CID 162022813
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
6,21-Dimethoxy-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 20587611
11,29-Dimethoxy-10,28-dimethyl-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 20671119
11,28-Dimethoxy-10,29-dimethyl-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 20671120
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

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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?
The IUPAC name of 7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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 (CID 159605041) is 7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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.
What is the SMILES notation for 7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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?
The canonical SMILES for 7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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 is CCOc1ccc2c(c1)n1c(=O)c3ccc(C)c4cccc(c43)c1[n+]2C.CCOc1ccc2c(c1)n1c(=O)c3ccc(CC)c4cccc(c43)c1[n+]2C.CCOc1ccc2c(c1)n1c(=O)c3cccc4c(C)ccc(c43)c1[n+]2C.CCc1ccc2c(=O)n3c4cc(OC)c(OC)cc4[n+](C)c3c3cccc1c23.CCc1ccc2c3c1cccc3c(=O)n1c3cc(OC)c(OC)cc3[n+](C)c21.
What is the InChIKey of 7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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?
The InChIKey is MLYYJUTZLVHQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21N2O3.C23H21N2O2.2C22H19N2O2/c1-5-13-9-10-15-21-14(13)7-6-8-16(21)23(26)25-18-12-20(28-4)19(27-3)11-17(18)24(2)22(15)25;1-5-13-9-10-16-21-14(13)7-6-8-15(21)22-24(2)17-11-19(27-3)20(28-4)12-18(17)25(22)23(16)26;1-4-14-9-11-18-21-16(14)7-6-8-17(21)22-24(3)19-12-10-15(27-5-2)13-20(19)25(22)23(18)26;1-4-26-14-9-11-18-19(12-14)24-21(23(18)3)16-10-8-13(2)15-6-5-7-17(20(15)16)22(24)25;1-4-26-14-9-11-18-19(12-14)24-21(23(18)3)16-7-5-6-15-13(2)8-10-17(20(15)16)22(24)25/h2*6-12H,5H2,1-4H3;6-13H,4-5H2,1-3H3;2*5-12H,4H2,1-3H3/q5*+1.
What are the key properties of 7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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 has a molecular weight of 1791.11 g/mol, XLogP of 18.64, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3,15-dimethyl-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-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;7-ethoxy-15-ethyl-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;15-ethyl-6,7-dimethoxy-3-methyl-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;17-ethyl-6,7-dimethoxy-3-methyl-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 is sourced from PubChem (CID 159605041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).