methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C122H116N7O5+5 — CID 157068381

IUPACmethane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESC.C.C.C.C.Cc1ccccc1-c1c2c(cc[n+]1C)oc1cc3ccccc3cc12.Cc1ccccc1-c1c2c(cc[n+]1C)oc1ccc3ccccc3c12.Cc1ccccc1-c1c2c(cc[n+]1C)oc1nc3ccccc3cc12.[2H]C([2H])([2H])c1ccc(-c2c3c(oc4ccc5ccccc5c43)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3oc4ccc5ncccc5c4c3c(C([2H])([2H])[2H])c[n+]2C)c(C)c1
InChIInChI=1S/C25H22NO.C24H21N2O.2C23H18NO.C22H17N2O.5CH4/c1-15-9-11-19(16(2)13-15)24-23-22-20-8-6-5-7-18(20)10-12-21(22)27-25(23)17(3)14-26(24)4;1-14-7-8-17(15(2)12-14)23-24-21(16(3)13-26(23)4)22-18-6-5-11-25-19(18)9-10-20(22)27-24;1-15-7-3-6-10-18(15)23-22-19-13-16-8-4-5-9-17(16)14-21(19)25-20(22)11-12-24(23)2;1-15-7-3-5-9-17(15)23-22-20(13-14-24(23)2)25-19-12-11-16-8-4-6-10-18(16)21(19)22;1-14-7-3-5-9-16(14)21-20-17-13-15-8-4-6-10-18(15)23-22(17)25-19(20)11-12-24(21)2;;;;;/h5-14H,1-4H3;5-13H,1-4H3;2*3-14H,1-2H3;3-13H,1-2H3;5*1H4/q5*+1;;;;;/i2*1D3,3D3;;;;;;;;
InChIKeyBJRRNRZVXRHFHD-MUNNPVOZSA-N
MW1772.39 g/mol
LogP30.90
Rot. Bonds9

About methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 157068381) has the molecular formula C122H116N7O5+5 and a molecular weight of 1772.39 g/mol. Its IUPAC name is methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

Compound Namemethane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID157068381
Molecular FormulaC122H116N7O5+5
Molecular Weight1772.39 g/mol
Exact Mass1770.98
IUPAC Namemethane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESC.C.C.C.C.Cc1ccccc1-c1c2c(cc[n+]1C)oc1cc3ccccc3cc12.Cc1ccccc1-c1c2c(cc[n+]1C)oc1ccc3ccccc3c12.Cc1ccccc1-c1c2c(cc[n+]1C)oc1nc3ccccc3cc12.[2H]C([2H])([2H])c1ccc(-c2c3c(oc4ccc5ccccc5c43)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3oc4ccc5ncccc5c4c3c(C([2H])([2H])[2H])c[n+]2C)c(C)c1
InChIInChI=1S/C25H22NO.C24H21N2O.2C23H18NO.C22H17N2O.5CH4/c1-15-9-11-19(16(2)13-15)24-23-22-20-8-6-5-7-18(20)10-12-21(22)27-25(23)17(3)14-26(24)4;1-14-7-8-17(15(2)12-14)23-24-21(16(3)13-26(23)4)22-18-6-5-11-25-19(18)9-10-20(22)27-24;1-15-7-3-6-10-18(15)23-22-19-13-16-8-4-5-9-17(16)14-21(19)25-20(22)11-12-24(23)2;1-15-7-3-5-9-17(15)23-22-20(13-14-24(23)2)25-19-12-11-16-8-4-6-10-18(16)21(19)22;1-14-7-3-5-9-16(14)21-20-17-13-15-8-4-6-10-18(15)23-22(17)25-19(20)11-12-24(21)2;;;;;/h5-14H,1-4H3;5-13H,1-4H3;2*3-14H,1-2H3;3-13H,1-2H3;5*1H4/q5*+1;;;;;/i2*1D3,3D3;;;;;;;;
InChIKeyBJRRNRZVXRHFHD-MUNNPVOZSA-N
XLogP30.90
TPSA110.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001772.39
LogP ≤ 530.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene with MolForge

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Related Compounds

13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene)
CID 159703692
13-methyl-12-(2-methylphenyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 163689135
13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 140871328
13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 163733747
1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(10-methylnaphtho[2,1-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159852112
14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene)
CID 161493240
13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 160726762
14-methyl-15-(2-methylphenyl)-12-(trideuteriomethyl)-17-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 140871380
5-(1-deuteriocyclohexyl)-14,17-dimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclohexyl)-14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14,17-dimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14,17-dimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 160570372
6-(1-deuterio-4,4-dimethylcyclohexyl)-14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;11,14-dimethyl-13-(2-methylphenyl)-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;11,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;13-(2,4-dimethylphenyl)-11,14,16-trimethyl-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 162142713
11,14-dimethyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-(2-methylphenyl)-5-phenyl-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-9,11-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;methane
CID 158981852
2-methyl-1-(2-methylphenyl)-[1]benzofuro[3,2-c]pyridin-2-ium
CID 90880561

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What is the IUPAC name of methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The IUPAC name of methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 157068381) is methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.
What is the SMILES notation for methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The canonical SMILES for methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is C.C.C.C.C.Cc1ccccc1-c1c2c(cc[n+]1C)oc1cc3ccccc3cc12.Cc1ccccc1-c1c2c(cc[n+]1C)oc1ccc3ccccc3c12.Cc1ccccc1-c1c2c(cc[n+]1C)oc1nc3ccccc3cc12.[2H]C([2H])([2H])c1ccc(-c2c3c(oc4ccc5ccccc5c43)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3oc4ccc5ncccc5c4c3c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.
What is the InChIKey of methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The InChIKey is BJRRNRZVXRHFHD-MUNNPVOZSA-N. The full InChI is InChI=1S/C25H22NO.C24H21N2O.2C23H18NO.C22H17N2O.5CH4/c1-15-9-11-19(16(2)13-15)24-23-22-20-8-6-5-7-18(20)10-12-21(22)27-25(23)17(3)14-26(24)4;1-14-7-8-17(15(2)12-14)23-24-21(16(3)13-26(23)4)22-18-6-5-11-25-19(18)9-10-20(22)27-24;1-15-7-3-6-10-18(15)23-22-19-13-16-8-4-5-9-17(16)14-21(19)25-20(22)11-12-24(23)2;1-15-7-3-5-9-17(15)23-22-20(13-14-24(23)2)25-19-12-11-16-8-4-6-10-18(16)21(19)22;1-14-7-3-5-9-16(14)21-20-17-13-15-8-4-6-10-18(15)23-22(17)25-19(20)11-12-24(21)2;;;;;/h5-14H,1-4H3;5-13H,1-4H3;2*3-14H,1-2H3;3-13H,1-2H3;5*1H4/q5*+1;;;;;/i2*1D3,3D3;;;;;;;;.
What are the key properties of methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 1772.39 g/mol, XLogP of 30.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;13-methyl-12-(2-methylphenyl)-17-oxa-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-oxa-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-oxa-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 157068381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).