bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide

C239H284Br7N16O35+7 — CID 159194836

IUPACbis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide
SMILESBr.Br.Br.Br.Br.Br.CC.CC.CC.CC.CC(=O)/C=C/c1ccc(-c2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.CCCCCCCCn1cc[n+](C)c1.CN(C)c1cc[n+](C)cc1.Cc1c(OC(=O)c2ccc(OCCCCCCCCCCCOc3ccc(C(=O)OC/C=C\COC(=O)c4ccc(OCC[n+]5ccc(N(C)C)cc5)cc4)cc3)cc2)ccc(OC(=O)c2ccc(OCC[n+]3ccc(N(C)C)cc3)cc2)c1C.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCC[n+]5ccc(N(C)C)cc5)cc4)cc3)c(C)c2C)cc1.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCC[n+]5ccc(N(C)C)cc5)cc4)cc3)c(C)c2C)cc1.Cc1cccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2C)c1.[Br-]
InChIInChI=1S/C69H80N4O12.2C39H37N2O7.C32H33N2O5.C32H31N2O4.C12H23N2.C8H13N2.4C2H6.7BrH/c1-52-53(2)65(85-69(77)57-24-32-63(33-25-57)81-51-45-73-42-38-59(39-43-73)71(5)6)35-34-64(52)84-68(76)56-22-30-61(31-23-56)79-47-15-13-11-9-7-8-10-12-14-46-78-60-26-18-54(19-27-60)66(74)82-48-16-17-49-83-67(75)55-20-28-62(29-21-55)80-50-44-72-40-36-58(37-41-72)70(3)4;2*1-26-6-8-29(9-7-26)38(43)47-35-18-19-36(28(3)27(35)2)48-39(44)31-12-16-34(17-13-31)46-37(42)30-10-14-33(15-11-30)45-25-24-41-22-20-32(21-23-41)40(4)5;1-22-7-6-8-26(21-22)32(36)39-30-14-13-29(23(2)24(30)3)38-31(35)25-9-11-28(12-10-25)37-20-19-34-17-15-27(16-18-34)33(4)5;1-24(35)4-5-25-6-8-26(9-7-25)27-10-16-31(17-11-27)38-32(36)28-12-14-30(15-13-28)37-23-22-34-20-18-29(19-21-34)33(2)3;1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-9(2)8-4-6-10(3)7-5-8;4*1-2;;;;;;;/h16-43H,7-15,44-51H2,1-6H3;2*6-23H,24-25H2,1-5H3;6-18,21H,19-20H2,1-5H3;4-21H,22-23H2,1-3H3;10-12H,3-9H2,1-2H3;4-7H,1-3H3;4*1-2H3;7*1H/q+2;6*+1;;;;;;;;;;;/p-1/b17-16-;;;;5-4+;;;;;;;;;;;;;
InChIKeyAMAMBYGOKQLCIH-XAZWFJKASA-M
MW4500.31 g/mol
LogP44.47
Rot. Bonds83

About bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide

bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide (PubChem CID 159194836) has the molecular formula C239H284Br7N16O35+7 and a molecular weight of 4500.31 g/mol. Its IUPAC name is bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide.

Molecular Properties

Compound Namebis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide
PubChem CID159194836
Molecular FormulaC239H284Br7N16O35+7
Molecular Weight4500.31 g/mol
Exact Mass4490.52
IUPAC Namebis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide
SMILESBr.Br.Br.Br.Br.Br.CC.CC.CC.CC.CC(=O)/C=C/c1ccc(-c2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.CCCCCCCCn1cc[n+](C)c1.CN(C)c1cc[n+](C)cc1.Cc1c(OC(=O)c2ccc(OCCCCCCCCCCCOc3ccc(C(=O)OC/C=C\COC(=O)c4ccc(OCC[n+]5ccc(N(C)C)cc5)cc4)cc3)cc2)ccc(OC(=O)c2ccc(OCC[n+]3ccc(N(C)C)cc3)cc2)c1C.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCC[n+]5ccc(N(C)C)cc5)cc4)cc3)c(C)c2C)cc1.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCC[n+]5ccc(N(C)C)cc5)cc4)cc3)c(C)c2C)cc1.Cc1cccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2C)c1.[Br-]
InChIInChI=1S/C69H80N4O12.2C39H37N2O7.C32H33N2O5.C32H31N2O4.C12H23N2.C8H13N2.4C2H6.7BrH/c1-52-53(2)65(85-69(77)57-24-32-63(33-25-57)81-51-45-73-42-38-59(39-43-73)71(5)6)35-34-64(52)84-68(76)56-22-30-61(31-23-56)79-47-15-13-11-9-7-8-10-12-14-46-78-60-26-18-54(19-27-60)66(74)82-48-16-17-49-83-67(75)55-20-28-62(29-21-55)80-50-44-72-40-36-58(37-41-72)70(3)4;2*1-26-6-8-29(9-7-26)38(43)47-35-18-19-36(28(3)27(35)2)48-39(44)31-12-16-34(17-13-31)46-37(42)30-10-14-33(15-11-30)45-25-24-41-22-20-32(21-23-41)40(4)5;1-22-7-6-8-26(21-22)32(36)39-30-14-13-29(23(2)24(30)3)38-31(35)25-9-11-28(12-10-25)37-20-19-34-17-15-27(16-18-34)33(4)5;1-24(35)4-5-25-6-8-26(9-7-25)27-10-16-31(17-11-27)38-32(36)28-12-14-30(15-13-28)37-23-22-34-20-18-29(19-21-34)33(2)3;1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-9(2)8-4-6-10(3)7-5-8;4*1-2;;;;;;;/h16-43H,7-15,44-51H2,1-6H3;2*6-23H,24-25H2,1-5H3;6-18,21H,19-20H2,1-5H3;4-21H,22-23H2,1-3H3;10-12H,3-9H2,1-2H3;4-7H,1-3H3;4*1-2H3;7*1H/q+2;6*+1;;;;;;;;;;;/p-1/b17-16-;;;;5-4+;;;;;;;;;;;;;
InChIKeyAMAMBYGOKQLCIH-XAZWFJKASA-M
XLogP44.47
TPSA491.46 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds83
Heavy Atoms297
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004500.31
LogP ≤ 544.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Analyze bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide with MolForge

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Related Compounds

benzene;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;[2,3-dimethyl-4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate;ethane;[4-[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]benzoyl]oxyphenyl] 4-methylbenzoate
CID 158906659
[2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate
CID 89398527
[4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
CID 101472465
[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
CID 102149220
[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59002288
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
CID 101381888
[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide
CID 159150349
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293

Frequently Asked Questions

What is the IUPAC name of bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide?
The IUPAC name of bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide (CID 159194836) is bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide.
What is the SMILES notation for bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide?
The canonical SMILES for bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide is Br.Br.Br.Br.Br.Br.CC.CC.CC.CC.CC(=O)/C=C/c1ccc(-c2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.CCCCCCCCn1cc[n+](C)c1.CN(C)c1cc[n+](C)cc1.Cc1c(OC(=O)c2ccc(OCCCCCCCCCCCOc3ccc(C(=O)OC/C=C\COC(=O)c4ccc(OCC[n+]5ccc(N(C)C)cc5)cc4)cc3)cc2)ccc(OC(=O)c2ccc(OCC[n+]3ccc(N(C)C)cc3)cc2)c1C.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCC[n+]5ccc(N(C)C)cc5)cc4)cc3)c(C)c2C)cc1.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCC[n+]5ccc(N(C)C)cc5)cc4)cc3)c(C)c2C)cc1.Cc1cccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2C)c1.[Br-].
What is the InChIKey of bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide?
The InChIKey is AMAMBYGOKQLCIH-XAZWFJKASA-M. The full InChI is InChI=1S/C69H80N4O12.2C39H37N2O7.C32H33N2O5.C32H31N2O4.C12H23N2.C8H13N2.4C2H6.7BrH/c1-52-53(2)65(85-69(77)57-24-32-63(33-25-57)81-51-45-73-42-38-59(39-43-73)71(5)6)35-34-64(52)84-68(76)56-22-30-61(31-23-56)79-47-15-13-11-9-7-8-10-12-14-46-78-60-26-18-54(19-27-60)66(74)82-48-16-17-49-83-67(75)55-20-28-62(29-21-55)80-50-44-72-40-36-58(37-41-72)70(3)4;2*1-26-6-8-29(9-7-26)38(43)47-35-18-19-36(28(3)27(35)2)48-39(44)31-12-16-34(17-13-31)46-37(42)30-10-14-33(15-11-30)45-25-24-41-22-20-32(21-23-41)40(4)5;1-22-7-6-8-26(21-22)32(36)39-30-14-13-29(23(2)24(30)3)38-31(35)25-9-11-28(12-10-25)37-20-19-34-17-15-27(16-18-34)33(4)5;1-24(35)4-5-25-6-8-26(9-7-25)27-10-16-31(17-11-27)38-32(36)28-12-14-30(15-13-28)37-23-22-34-20-18-29(19-21-34)33(2)3;1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-9(2)8-4-6-10(3)7-5-8;4*1-2;;;;;;;/h16-43H,7-15,44-51H2,1-6H3;2*6-23H,24-25H2,1-5H3;6-18,21H,19-20H2,1-5H3;4-21H,22-23H2,1-3H3;10-12H,3-9H2,1-2H3;4-7H,1-3H3;4*1-2H3;7*1H/q+2;6*+1;;;;;;;;;;;/p-1/b17-16-;;;;5-4+;;;;;;;;;;;;;.
What are the key properties of bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide?
bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide has a molecular weight of 4500.31 g/mol, XLogP of 44.47, 83 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybenzoyl]oxy-2,3-dimethylphenyl] 4-methylbenzoate);[(Z)-4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxybut-2-enyl] 4-[11-[4-[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenoxy]carbonylphenoxy]undecoxy]benzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3-dimethylphenyl] 3-methylbenzoate;ethane;1-methyl-3-octylimidazol-1-ium;[4-[4-[(E)-3-oxobut-1-enyl]phenyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;N,N,1-trimethylpyridin-1-ium-4-amine;bromide;hexahydrobromide is sourced from PubChem (CID 159194836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).