1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium

C134H110N5O10+5 — CID 160838536

IUPAC1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)oc2ccccc24)c1.Cc1ccc(-c2c(C)ccc3c2oc2cc4c(cc23)oc2ccccc24)[n+](C)c1.Cc1ccc2c(oc3cc4c(cc32)oc2ccccc24)c1-c1cc(CC(C)(C)C)cc[n+]1C.Cc1ccc2c(oc3cc4c(cc32)oc2ccccc24)c1-c1cccc[n+]1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c4c(ccc23)OC2C=CC=CC42)cc1C
InChIInChI=1S/C30H28NO2.C27H24NO2.2C26H20NO2.C25H18NO2/c1-18-10-11-21-23-16-26-22(20-8-6-7-9-25(20)32-26)15-27(23)33-29(21)28(18)24-14-19(12-13-31(24)5)17-30(2,3)4;1-15-9-10-18-19-11-12-23-25(20-7-5-6-8-22(20)29-23)27(19)30-26(18)24(15)21-13-16(2)17(3)14-28(21)4;1-15-8-11-21(27(3)14-15)25-16(2)9-10-18-20-13-23-19(12-24(20)29-26(18)25)17-6-4-5-7-22(17)28-23;1-15-10-11-27(3)21(12-15)25-16(2)8-9-18-20-14-23-19(13-24(20)29-26(18)25)17-6-4-5-7-22(17)28-23;1-15-10-11-17-19-14-22-18(16-7-3-4-9-21(16)27-22)13-23(19)28-25(17)24(15)20-8-5-6-12-26(20)2/h6-16H,17H2,1-5H3;5-14,20,22H,1-4H3;2*4-14H,1-3H3;3-14H,1-2H3/q5*+1/i;3D3;;;
InChIKeyGWUUECINOYCGAT-ITBWWNTRSA-N
MW1953.40 g/mol
LogP33.32
Rot. Bonds7

About 1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium

1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium (PubChem CID 160838536) has the molecular formula C134H110N5O10+5 and a molecular weight of 1953.40 g/mol. Its IUPAC name is 1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium
PubChem CID160838536
Molecular FormulaC134H110N5O10+5
Molecular Weight1953.40 g/mol
Exact Mass1951.84
IUPAC Name1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)oc2ccccc24)c1.Cc1ccc(-c2c(C)ccc3c2oc2cc4c(cc23)oc2ccccc24)[n+](C)c1.Cc1ccc2c(oc3cc4c(cc32)oc2ccccc24)c1-c1cc(CC(C)(C)C)cc[n+]1C.Cc1ccc2c(oc3cc4c(cc32)oc2ccccc24)c1-c1cccc[n+]1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c4c(ccc23)OC2C=CC=CC42)cc1C
InChIInChI=1S/C30H28NO2.C27H24NO2.2C26H20NO2.C25H18NO2/c1-18-10-11-21-23-16-26-22(20-8-6-7-9-25(20)32-26)15-27(23)33-29(21)28(18)24-14-19(12-13-31(24)5)17-30(2,3)4;1-15-9-10-18-19-11-12-23-25(20-7-5-6-8-22(20)29-23)27(19)30-26(18)24(15)21-13-16(2)17(3)14-28(21)4;1-15-8-11-21(27(3)14-15)25-16(2)9-10-18-20-13-23-19(12-24(20)29-26(18)25)17-6-4-5-7-22(17)28-23;1-15-10-11-27(3)21(12-15)25-16(2)8-9-18-20-14-23-19(13-24(20)29-26(18)25)17-6-4-5-7-22(17)28-23;1-15-10-11-17-19-14-22-18(16-7-3-4-9-21(16)27-22)13-23(19)28-25(17)24(15)20-8-5-6-12-26(20)2/h6-16H,17H2,1-5H3;5-14,20,22H,1-4H3;2*4-14H,1-3H3;3-14H,1-2H3/q5*+1/i;3D3;;;
InChIKeyGWUUECINOYCGAT-ITBWWNTRSA-N
XLogP33.32
TPSA146.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms149
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001953.40
LogP ≤ 533.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium with MolForge

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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 162224499
1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418212
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418225
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 158855776
4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium
CID 167358172
4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
CID 153418131
4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 167357812
4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium;1,4-dimethyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridin-1-ium;1,4-dimethyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 159649690
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 159508888

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium (CID 160838536) is 1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)oc2ccccc24)c1.Cc1ccc(-c2c(C)ccc3c2oc2cc4c(cc23)oc2ccccc24)[n+](C)c1.Cc1ccc2c(oc3cc4c(cc32)oc2ccccc24)c1-c1cc(CC(C)(C)C)cc[n+]1C.Cc1ccc2c(oc3cc4c(cc32)oc2ccccc24)c1-c1cccc[n+]1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c4c(ccc23)OC2C=CC=CC42)cc1C.
What is the InChIKey of 1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium?
The InChIKey is GWUUECINOYCGAT-ITBWWNTRSA-N. The full InChI is InChI=1S/C30H28NO2.C27H24NO2.2C26H20NO2.C25H18NO2/c1-18-10-11-21-23-16-26-22(20-8-6-7-9-25(20)32-26)15-27(23)33-29(21)28(18)24-14-19(12-13-31(24)5)17-30(2,3)4;1-15-9-10-18-19-11-12-23-25(20-7-5-6-8-22(20)29-23)27(19)30-26(18)24(15)21-13-16(2)17(3)14-28(21)4;1-15-8-11-21(27(3)14-15)25-16(2)9-10-18-20-13-23-19(12-24(20)29-26(18)25)17-6-4-5-7-22(17)28-23;1-15-10-11-27(3)21(12-15)25-16(2)8-9-18-20-14-23-19(13-24(20)29-26(18)25)17-6-4-5-7-22(17)28-23;1-15-10-11-17-19-14-22-18(16-7-3-4-9-21(16)27-22)13-23(19)28-25(17)24(15)20-8-5-6-12-26(20)2/h6-16H,17H2,1-5H3;5-14,20,22H,1-4H3;2*4-14H,1-3H3;3-14H,1-2H3/q5*+1/i;3D3;;;.
What are the key properties of 1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium?
1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium has a molecular weight of 1953.40 g/mol, XLogP of 33.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,5-dimethyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1,4-dimethyl-2-(17-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15,17-octaen-18-yl)-5-(trideuteriomethyl)pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium;1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)pyridin-1-ium is sourced from PubChem (CID 160838536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).