[3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate

C201H254N8O25+8 — CID 157280677

IUPAC[3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate
SMILESCCCCC1CCC(c2ccc(C(=O)OC3COC4C(OC(=O)C[n+]5ccc(-c6cc[n+](CC(=O)OC)cc6)cc5)COC34)cc2)CC1.CCCCCCC(C)Cc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(OC(C)CCCCCC)cc4)cc3)cc2)cc1.CCCCCCC(C)OC(=O)C[n+]1ccc(-c2cc[n+](CC(=O)OC(C)CCCCCC)cc2)cc1.CCCCCCCCC1CCC(C2CCC(C(=O)OC(c3ccccc3)C(OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)c3ccccc3)CC2)CC1.CCCCCCCCC1CCC(c2ccc(C(=O)OC(COC(=O)C[n+]3ccc(-c4cc[n+](CC(=O)OC)cc4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C50H56O6.C44H54N2O6.C39H52N2O.C38H46N2O8.C30H46N2O4/c1-2-3-4-5-6-9-16-34-23-25-35(26-24-34)36-27-29-39(30-28-36)49(53)55-47(37-17-10-7-11-18-37)48(38-19-12-8-13-20-38)56-50(54)40-31-32-43-44(33-40)46(52)42-22-15-14-21-41(42)45(43)51;1-3-4-5-6-7-9-12-34-15-17-35(18-16-34)36-19-21-40(22-20-36)44(49)52-41(39-13-10-8-11-14-39)33-51-43(48)32-46-29-25-38(26-30-46)37-23-27-45(28-24-37)31-42(47)50-2;1-5-7-9-11-13-32(3)31-34-15-17-37(18-16-34)40-27-23-35(24-28-40)36-25-29-41(30-26-36)38-19-21-39(22-20-38)42-33(4)14-12-10-8-6-2;1-3-4-5-26-6-8-27(9-7-26)28-10-12-31(13-11-28)38(43)48-33-25-46-36-32(24-45-37(33)36)47-35(42)23-40-20-16-30(17-21-40)29-14-18-39(19-15-29)22-34(41)44-2;1-5-7-9-11-13-25(3)35-29(33)23-31-19-15-27(16-20-31)28-17-21-32(22-18-28)24-30(34)36-26(4)14-12-10-8-6-2/h7-8,10-15,17-22,31-36,39,47-48H,2-6,9,16,23-30H2,1H3;8,10-11,13-14,19-30,34-35,41H,3-7,9,12,15-18,31-33H2,1-2H3;15-30,32-33H,5-14,31H2,1-4H3;10-21,26-27,32-33,36-37H,3-9,22-25H2,1-2H3;15-22,25-26H,5-14,23-24H2,1-4H3/q;4*+2
InChIKeyAZPYUZZYUGNNMS-UHFFFAOYSA-N
MW3182.27 g/mol
LogP40.30
Rot. Bonds79

About [3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate

[3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate (PubChem CID 157280677) has the molecular formula C201H254N8O25+8 and a molecular weight of 3182.27 g/mol. Its IUPAC name is [3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate
PubChem CID157280677
Molecular FormulaC201H254N8O25+8
Molecular Weight3182.27 g/mol
Exact Mass3179.88
IUPAC Name[3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate
SMILESCCCCC1CCC(c2ccc(C(=O)OC3COC4C(OC(=O)C[n+]5ccc(-c6cc[n+](CC(=O)OC)cc6)cc5)COC34)cc2)CC1.CCCCCCC(C)Cc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(OC(C)CCCCCC)cc4)cc3)cc2)cc1.CCCCCCC(C)OC(=O)C[n+]1ccc(-c2cc[n+](CC(=O)OC(C)CCCCCC)cc2)cc1.CCCCCCCCC1CCC(C2CCC(C(=O)OC(c3ccccc3)C(OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)c3ccccc3)CC2)CC1.CCCCCCCCC1CCC(c2ccc(C(=O)OC(COC(=O)C[n+]3ccc(-c4cc[n+](CC(=O)OC)cc4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C50H56O6.C44H54N2O6.C39H52N2O.C38H46N2O8.C30H46N2O4/c1-2-3-4-5-6-9-16-34-23-25-35(26-24-34)36-27-29-39(30-28-36)49(53)55-47(37-17-10-7-11-18-37)48(38-19-12-8-13-20-38)56-50(54)40-31-32-43-44(33-40)46(52)42-22-15-14-21-41(42)45(43)51;1-3-4-5-6-7-9-12-34-15-17-35(18-16-34)36-19-21-40(22-20-36)44(49)52-41(39-13-10-8-11-14-39)33-51-43(48)32-46-29-25-38(26-30-46)37-23-27-45(28-24-37)31-42(47)50-2;1-5-7-9-11-13-32(3)31-34-15-17-37(18-16-34)40-27-23-35(24-28-40)36-25-29-41(30-26-36)38-19-21-39(22-20-38)42-33(4)14-12-10-8-6-2;1-3-4-5-26-6-8-27(9-7-26)28-10-12-31(13-11-28)38(43)48-33-25-46-36-32(24-45-37(33)36)47-35(42)23-40-20-16-30(17-21-40)29-14-18-39(19-15-29)22-34(41)44-2;1-5-7-9-11-13-25(3)35-29(33)23-31-19-15-27(16-20-31)28-17-21-32(22-18-28)24-30(34)36-26(4)14-12-10-8-6-2/h7-8,10-15,17-22,31-36,39,47-48H,2-6,9,16,23-30H2,1H3;8,10-11,13-14,19-30,34-35,41H,3-7,9,12,15-18,31-33H2,1-2H3;15-30,32-33H,5-14,31H2,1-4H3;10-21,26-27,32-33,36-37H,3-9,22-25H2,1-2H3;15-22,25-26H,5-14,23-24H2,1-4H3/q;4*+2
InChIKeyAZPYUZZYUGNNMS-UHFFFAOYSA-N
XLogP40.30
TPSA355.87 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds79
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003182.27
LogP ≤ 540.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

bis(iron(2+));[2-[4-(4-isocyanophenyl)benzoyl]oxy-2-phenylethyl] 9,10-dioxoanthracene-2-carboxylate;methylcyclopentane;bis([2-(2-methylcyclopentanecarbonyl)oxy-1-phenylethyl] 4-(4-pentylcyclohexyl)benzoate);[4-[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethoxy]carbonylphenyl] 9,10-dioxoanthracene-2-carboxylate;[4-[2-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxy-2-phenylethoxy]carbonylphenyl] 9,10-dioxoanthracene-2-carboxylate;[4-(4-pentylcyclohexyl)phenyl] 2-methylcyclopentane-1-carboxylate
CID 158686951
(4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate
CID 158581638
2-butan-2-yloxy-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2-butan-2-yloxy-1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]benzene;[4-(2-methylbutyl)phenyl] 4-(4-methylphenyl)benzoate;[2-[4-(4-methylcyclohexyl)benzoyl]oxy-1,2-diphenylethyl] 4-(4-methylcyclohexyl)benzoate;[2-[4-(4-methylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate;[3-[[4-(4-methylcyclohexyl)phenoxy]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-methylcyclohexyl)benzoate;[4-(2-phenylpropyl)phenyl] 4-methylbenzoate
CID 159456017
[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 129226925
[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
[(3R,3aS,6S,6aS)-6-[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 67687417
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
[1-[2-(6-butyl-9,10-dioxoanthracene-2-carbonyl)oxynaphthalen-1-yl]naphthalen-2-yl] 6-butyl-9,10-dioxoanthracene-2-carboxylate;[6-[3,5-dimethyl-4-(2-methylbutoxy)phenyl]-1-[6-[3,5-dimethyl-4-(2-methylbutoxy)phenyl]-2-(9,10-dioxoanthracene-2-carbonyl)oxynaphthalen-1-yl]naphthalen-2-yl] 9,10-dioxoanthracene-2-carboxylate;[2-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]phenoxy]-1-phenylethyl] 4-(4-butylcyclohexyl)benzoate;[1-[2-(9,10-dioxoanthracene-2-carbonyl)oxynaphthalen-1-yl]naphthalen-2-yl] 9,10-dioxoanthracene-2-carboxylate
CID 157088620
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 59863396
1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 161342330
11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid
CID 141405915

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate (CID 157280677) is [3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate is CCCCC1CCC(c2ccc(C(=O)OC3COC4C(OC(=O)C[n+]5ccc(-c6cc[n+](CC(=O)OC)cc6)cc5)COC34)cc2)CC1.CCCCCCC(C)Cc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(OC(C)CCCCCC)cc4)cc3)cc2)cc1.CCCCCCC(C)OC(=O)C[n+]1ccc(-c2cc[n+](CC(=O)OC(C)CCCCCC)cc2)cc1.CCCCCCCCC1CCC(C2CCC(C(=O)OC(c3ccccc3)C(OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)c3ccccc3)CC2)CC1.CCCCCCCCC1CCC(c2ccc(C(=O)OC(COC(=O)C[n+]3ccc(-c4cc[n+](CC(=O)OC)cc4)cc3)c3ccccc3)cc2)CC1.
What is the InChIKey of [3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate?
The InChIKey is AZPYUZZYUGNNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56O6.C44H54N2O6.C39H52N2O.C38H46N2O8.C30H46N2O4/c1-2-3-4-5-6-9-16-34-23-25-35(26-24-34)36-27-29-39(30-28-36)49(53)55-47(37-17-10-7-11-18-37)48(38-19-12-8-13-20-38)56-50(54)40-31-32-43-44(33-40)46(52)42-22-15-14-21-41(42)45(43)51;1-3-4-5-6-7-9-12-34-15-17-35(18-16-34)36-19-21-40(22-20-36)44(49)52-41(39-13-10-8-11-14-39)33-51-43(48)32-46-29-25-38(26-30-46)37-23-27-45(28-24-37)31-42(47)50-2;1-5-7-9-11-13-32(3)31-34-15-17-37(18-16-34)40-27-23-35(24-28-40)36-25-29-41(30-26-36)38-19-21-39(22-20-38)42-33(4)14-12-10-8-6-2;1-3-4-5-26-6-8-27(9-7-26)28-10-12-31(13-11-28)38(43)48-33-25-46-36-32(24-45-37(33)36)47-35(42)23-40-20-16-30(17-21-40)29-14-18-39(19-15-29)22-34(41)44-2;1-5-7-9-11-13-25(3)35-29(33)23-31-19-15-27(16-20-31)28-17-21-32(22-18-28)24-30(34)36-26(4)14-12-10-8-6-2/h7-8,10-15,17-22,31-36,39,47-48H,2-6,9,16,23-30H2,1H3;8,10-11,13-14,19-30,34-35,41H,3-7,9,12,15-18,31-33H2,1-2H3;15-30,32-33H,5-14,31H2,1-4H3;10-21,26-27,32-33,36-37H,3-9,22-25H2,1-2H3;15-22,25-26H,5-14,23-24H2,1-4H3/q;4*+2.
What are the key properties of [3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate?
[3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate has a molecular weight of 3182.27 g/mol, XLogP of 40.30, 79 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-butylcyclohexyl)benzoate;[2-[2-[4-[1-(2-methoxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetyl]oxy-1-phenylethyl] 4-(4-octylcyclohexyl)benzoate;1-[4-(2-methyloctyl)phenyl]-4-[1-(4-octan-2-yloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;octan-2-yl 2-[4-[1-(2-octan-2-yloxy-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate;[2-[4-(4-octylcyclohexyl)cyclohexanecarbonyl]oxy-1,2-diphenylethyl] 9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 157280677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).