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

C140H110ClF3N12O14S2+6 — CID 162022813

IUPAC7-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
SMILESCCOc1ccc2c(c1)n1c(=O)c3cccc4c(CC)ccc(c43)c1[n+]2C.COc1cc2c(cc1OC)[n+](C)c1c3cccc4c(C)ccc(c(=O)n21)c43.COc1ccc(Sc2ccc3c(=O)n4c5cc(C)c(OC)cc5[n+](C)c4c4cccc2c34)cc1.COc1ccc(Sc2ccc3c4c2cccc4c(=O)n2c4cc(OC)c(OC)cc4[n+](C)c32)cc1.C[n+]1c2cc(C(F)(F)F)ccc2n2c(=O)c3cccc4cccc(c43)c21.C[n+]1c2ccc(Cl)cc2n2c(=O)c3cccc4cccc(c43)c21
InChIInChI=1S/C28H23N2O4S.C28H23N2O3S.C23H21N2O2.C22H19N2O3.C20H12F3N2O.C19H12ClN2O/c1-29-21-14-23(33-3)24(34-4)15-22(21)30-27(29)19-12-13-25(35-17-10-8-16(32-2)9-11-17)18-6-5-7-20(26(18)19)28(30)31;1-16-14-23-22(15-24(16)33-4)29(2)27-20-7-5-6-19-25(34-18-10-8-17(32-3)9-11-18)13-12-21(26(19)20)28(31)30(23)27;1-4-14-9-11-17-21-16(14)7-6-8-18(21)23(26)25-20-13-15(27-5-2)10-12-19(20)24(3)22(17)25;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;1-24-16-10-12(20(21,22)23)8-9-15(16)25-18(24)13-6-2-4-11-5-3-7-14(17(11)13)19(25)26;1-21-15-9-8-12(20)10-16(15)22-18(21)13-6-2-4-11-5-3-7-14(17(11)13)19(22)23/h5-15H,1-4H3;5-15H,1-4H3;6-13H,4-5H2,1-3H3;5-11H,1-4H3;2-10H,1H3;2-10H,1H3/q6*+1
InChIKeyYUYVLHJVXAMNHU-UHFFFAOYSA-N
MW2341.07 g/mol
LogP25.74
Rot. Bonds14

About 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

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 (PubChem CID 162022813) has the molecular formula C140H110ClF3N12O14S2+6 and a molecular weight of 2341.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID162022813
Molecular FormulaC140H110ClF3N12O14S2+6
Molecular Weight2341.07 g/mol
Exact Mass2338.73
IUPAC Name7-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
SMILESCCOc1ccc2c(c1)n1c(=O)c3cccc4c(CC)ccc(c43)c1[n+]2C.COc1cc2c(cc1OC)[n+](C)c1c3cccc4c(C)ccc(c(=O)n21)c43.COc1ccc(Sc2ccc3c(=O)n4c5cc(C)c(OC)cc5[n+](C)c4c4cccc2c34)cc1.COc1ccc(Sc2ccc3c4c2cccc4c(=O)n2c4cc(OC)c(OC)cc4[n+](C)c32)cc1.C[n+]1c2cc(C(F)(F)F)ccc2n2c(=O)c3cccc4cccc(c43)c21.C[n+]1c2ccc(Cl)cc2n2c(=O)c3cccc4cccc(c43)c21
InChIInChI=1S/C28H23N2O4S.C28H23N2O3S.C23H21N2O2.C22H19N2O3.C20H12F3N2O.C19H12ClN2O/c1-29-21-14-23(33-3)24(34-4)15-22(21)30-27(29)19-12-13-25(35-17-10-8-16(32-2)9-11-17)18-6-5-7-20(26(18)19)28(30)31;1-16-14-23-22(15-24(16)33-4)29(2)27-20-7-5-6-19-25(34-18-10-8-17(32-3)9-11-18)13-12-21(26(19)20)28(31)30(23)27;1-4-14-9-11-17-21-16(14)7-6-8-18(21)23(26)25-20-13-15(27-5-2)10-12-19(20)24(3)22(17)25;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;1-24-16-10-12(20(21,22)23)8-9-15(16)25-18(24)13-6-2-4-11-5-3-7-14(17(11)13)19(25)26;1-21-15-9-8-12(20)10-16(15)22-18(21)13-6-2-4-11-5-3-7-14(17(11)13)19(22)23/h5-15H,1-4H3;5-15H,1-4H3;6-13H,4-5H2,1-3H3;5-11H,1-4H3;2-10H,1H3;2-10H,1H3/q6*+1
InChIKeyYUYVLHJVXAMNHU-UHFFFAOYSA-N
XLogP25.74
TPSA226.00 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms172
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002341.07
LogP ≤ 525.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc2c(c1)n1c(=O)c3cccc4c(CC)ccc(c43)c1[n+]2C.COc1cc2c(cc1OC)[n+](C)c1c3cccc4c(C)ccc(c(=O)n21)c43.COc1ccc(Sc2ccc3c(=O)n4c5cc(C)c(OC)cc5[n+](C)c4c4cccc2c34)cc1.COc1ccc(Sc2ccc3c4c2cccc4c(=O)n2c4cc(OC)c(OC)cc4[n+](C)c32)cc1.C[n+]1c2cc(C(F)(F)F)ccc2n2c(=O)c3cccc4cccc(c43)c21.C[n+]1c2ccc(Cl)cc2n2c(=O)c3cccc4cccc(c43)c21.
What is the InChIKey of 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?
The InChIKey is YUYVLHJVXAMNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N2O4S.C28H23N2O3S.C23H21N2O2.C22H19N2O3.C20H12F3N2O.C19H12ClN2O/c1-29-21-14-23(33-3)24(34-4)15-22(21)30-27(29)19-12-13-25(35-17-10-8-16(32-2)9-11-17)18-6-5-7-20(26(18)19)28(30)31;1-16-14-23-22(15-24(16)33-4)29(2)27-20-7-5-6-19-25(34-18-10-8-17(32-3)9-11-18)13-12-21(26(19)20)28(31)30(23)27;1-4-14-9-11-17-21-16(14)7-6-8-18(21)23(26)25-20-13-15(27-5-2)10-12-19(20)24(3)22(17)25;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;1-24-16-10-12(20(21,22)23)8-9-15(16)25-18(24)13-6-2-4-11-5-3-7-14(17(11)13)19(25)26;1-21-15-9-8-12(20)10-16(15)22-18(21)13-6-2-4-11-5-3-7-14(17(11)13)19(22)23/h5-15H,1-4H3;5-15H,1-4H3;6-13H,4-5H2,1-3H3;5-11H,1-4H3;2-10H,1H3;2-10H,1H3/q6*+1.
What are the key properties of 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?
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 has a molecular weight of 2341.07 g/mol, XLogP of 25.74, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162022813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).