3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide

C212H288Cl2F6I4N28O42-2 — CID 160867614

IUPAC3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide
SMILESCC(=O)OCC(C)(COC(=O)OCCCCCCC(=O)Cc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(NC(=O)NCCCCCOC(=O)OCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C)cc3)cc2)cc1)C(=O)OCCC[N+](C)(C)C.CC(=O)[O-].CC(=O)[O-].CCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCC[NH3+])cc3)cc2)cc1.CCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCC[NH3+])cc3)cc2)cc1.C[N+](C)(C)CCCCC(=O)Cc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(NC(=O)NCCC[N+](C)(C)C)cc3)cc2)cc1.C[N+](C)(C)CCCCC(=O)Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=O)NCCC[N+](C)(C)C)cc3)cc2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[Cl-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C64H92N6O18.C38H52N6O4.C36H48N6O4.C35H45N5O4.C31H37N5O4.2C2HF3O2.2C2H4O2.2ClH.4HI/c1-47(71)85-43-63(3,58(76)81-38-18-34-69(5,6)7)45-87-61(79)83-36-16-12-11-14-20-55(73)40-49-21-23-50(24-22-49)41-66-56(74)52-27-29-53(30-28-52)57(75)67-42-51-25-31-54(32-26-51)68-60(78)65-33-15-13-17-37-84-62(80)88-46-64(4,44-86-48(2)72)59(77)82-39-19-35-70(8,9)10;1-43(2,3)24-8-7-10-35(45)26-29-11-13-30(14-12-29)27-40-36(46)32-17-19-33(20-18-32)37(47)41-28-31-15-21-34(22-16-31)42-38(48)39-23-9-25-44(4,5)6;1-41(2,3)24-8-7-10-33(43)26-27-11-17-30(18-12-27)38-34(44)28-13-15-29(16-14-28)35(45)39-31-19-21-32(22-20-31)40-36(46)37-23-9-25-42(4,5)6;1-2-3-7-22-37-35(44)40-31-19-13-28(14-20-31)25-39-34(43)30-17-15-29(16-18-30)33(42)38-24-27-11-9-26(10-12-27)23-32(41)8-5-4-6-21-36;1-2-18-33-31(40)36-27-15-9-24(10-16-27)21-35-30(39)26-13-11-25(12-14-26)29(38)34-20-23-7-5-22(6-8-23)19-28(37)4-3-17-32;2*3-2(4,5)1(6)7;2*1-2(3)4;;;;;;/h21-32H,11-20,33-46H2,1-10H3,(H2-2,65,66,67,68,74,75,78);11-22H,7-10,23-28H2,1-6H3,(H2-2,39,40,41,42,46,47,48);11-22H,7-10,23-26H2,1-6H3,(H2-2,37,38,39,40,44,45,46);9-20H,2-8,21-25,36H2,1H3,(H,38,42)(H,39,43)(H2,37,40,44);5-16H,2-4,17-21,32H2,1H3,(H,34,38)(H,35,39)(H2,33,36,40);2*(H,6,7);2*1H3,(H,3,4);6*1H/p-2
InChIKeyPLSSSLXWEURVCM-UHFFFAOYSA-L
MW4593.30 g/mol
LogP3.89
Rot. Bonds106

About 3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide

3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide (PubChem CID 160867614) has the molecular formula C212H288Cl2F6I4N28O42-2 and a molecular weight of 4593.30 g/mol. Its IUPAC name is 3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide.

Molecular Properties

Compound Name3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide
PubChem CID160867614
Molecular FormulaC212H288Cl2F6I4N28O42-2
Molecular Weight4593.30 g/mol
Exact Mass4589.67
IUPAC Name3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide
SMILESCC(=O)OCC(C)(COC(=O)OCCCCCCC(=O)Cc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(NC(=O)NCCCCCOC(=O)OCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C)cc3)cc2)cc1)C(=O)OCCC[N+](C)(C)C.CC(=O)[O-].CC(=O)[O-].CCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCC[NH3+])cc3)cc2)cc1.CCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCC[NH3+])cc3)cc2)cc1.C[N+](C)(C)CCCCC(=O)Cc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(NC(=O)NCCC[N+](C)(C)C)cc3)cc2)cc1.C[N+](C)(C)CCCCC(=O)Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=O)NCCC[N+](C)(C)C)cc3)cc2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[Cl-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C64H92N6O18.C38H52N6O4.C36H48N6O4.C35H45N5O4.C31H37N5O4.2C2HF3O2.2C2H4O2.2ClH.4HI/c1-47(71)85-43-63(3,58(76)81-38-18-34-69(5,6)7)45-87-61(79)83-36-16-12-11-14-20-55(73)40-49-21-23-50(24-22-49)41-66-56(74)52-27-29-53(30-28-52)57(75)67-42-51-25-31-54(32-26-51)68-60(78)65-33-15-13-17-37-84-62(80)88-46-64(4,44-86-48(2)72)59(77)82-39-19-35-70(8,9)10;1-43(2,3)24-8-7-10-35(45)26-29-11-13-30(14-12-29)27-40-36(46)32-17-19-33(20-18-32)37(47)41-28-31-15-21-34(22-16-31)42-38(48)39-23-9-25-44(4,5)6;1-41(2,3)24-8-7-10-33(43)26-27-11-17-30(18-12-27)38-34(44)28-13-15-29(16-14-28)35(45)39-31-19-21-32(22-20-31)40-36(46)37-23-9-25-42(4,5)6;1-2-3-7-22-37-35(44)40-31-19-13-28(14-20-31)25-39-34(43)30-17-15-29(16-18-30)33(42)38-24-27-11-9-26(10-12-27)23-32(41)8-5-4-6-21-36;1-2-18-33-31(40)36-27-15-9-24(10-16-27)21-35-30(39)26-13-11-25(12-14-26)29(38)34-20-23-7-5-22(6-8-23)19-28(37)4-3-17-32;2*3-2(4,5)1(6)7;2*1-2(3)4;;;;;;/h21-32H,11-20,33-46H2,1-10H3,(H2-2,65,66,67,68,74,75,78);11-22H,7-10,23-28H2,1-6H3,(H2-2,39,40,41,42,46,47,48);11-22H,7-10,23-26H2,1-6H3,(H2-2,37,38,39,40,44,45,46);9-20H,2-8,21-25,36H2,1H3,(H,38,42)(H,39,43)(H2,37,40,44);5-16H,2-4,17-21,32H2,1H3,(H,34,38)(H,35,39)(H2,33,36,40);2*(H,6,7);2*1H3,(H,3,4);6*1H/p-2
InChIKeyPLSSSLXWEURVCM-UHFFFAOYSA-L
XLogP3.89
TPSA974.06 Ų
H-Bond Donors22
H-Bond Acceptors42
Rotatable Bonds106
Heavy Atoms294
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004593.30
LogP ≤ 53.89
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1042

Analyze 3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide?
The IUPAC name of 3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide (CID 160867614) is 3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide.
What is the SMILES notation for 3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide?
The canonical SMILES for 3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide is CC(=O)OCC(C)(COC(=O)OCCCCCCC(=O)Cc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(NC(=O)NCCCCCOC(=O)OCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C)cc3)cc2)cc1)C(=O)OCCC[N+](C)(C)C.CC(=O)[O-].CC(=O)[O-].CCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCC[NH3+])cc3)cc2)cc1.CCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCC[NH3+])cc3)cc2)cc1.C[N+](C)(C)CCCCC(=O)Cc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(NC(=O)NCCC[N+](C)(C)C)cc3)cc2)cc1.C[N+](C)(C)CCCCC(=O)Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=O)NCCC[N+](C)(C)C)cc3)cc2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[Cl-].[I-].[I-].[I-].[I-].
What is the InChIKey of 3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide?
The InChIKey is PLSSSLXWEURVCM-UHFFFAOYSA-L. The full InChI is InChI=1S/C64H92N6O18.C38H52N6O4.C36H48N6O4.C35H45N5O4.C31H37N5O4.2C2HF3O2.2C2H4O2.2ClH.4HI/c1-47(71)85-43-63(3,58(76)81-38-18-34-69(5,6)7)45-87-61(79)83-36-16-12-11-14-20-55(73)40-49-21-23-50(24-22-49)41-66-56(74)52-27-29-53(30-28-52)57(75)67-42-51-25-31-54(32-26-51)68-60(78)65-33-15-13-17-37-84-62(80)88-46-64(4,44-86-48(2)72)59(77)82-39-19-35-70(8,9)10;1-43(2,3)24-8-7-10-35(45)26-29-11-13-30(14-12-29)27-40-36(46)32-17-19-33(20-18-32)37(47)41-28-31-15-21-34(22-16-31)42-38(48)39-23-9-25-44(4,5)6;1-41(2,3)24-8-7-10-33(43)26-27-11-17-30(18-12-27)38-34(44)28-13-15-29(16-14-28)35(45)39-31-19-21-32(22-20-31)40-36(46)37-23-9-25-42(4,5)6;1-2-3-7-22-37-35(44)40-31-19-13-28(14-20-31)25-39-34(43)30-17-15-29(16-18-30)33(42)38-24-27-11-9-26(10-12-27)23-32(41)8-5-4-6-21-36;1-2-18-33-31(40)36-27-15-9-24(10-16-27)21-35-30(39)26-13-11-25(12-14-26)29(38)34-20-23-7-5-22(6-8-23)19-28(37)4-3-17-32;2*3-2(4,5)1(6)7;2*1-2(3)4;;;;;;/h21-32H,11-20,33-46H2,1-10H3,(H2-2,65,66,67,68,74,75,78);11-22H,7-10,23-28H2,1-6H3,(H2-2,39,40,41,42,46,47,48);11-22H,7-10,23-26H2,1-6H3,(H2-2,37,38,39,40,44,45,46);9-20H,2-8,21-25,36H2,1H3,(H,38,42)(H,39,43)(H2,37,40,44);5-16H,2-4,17-21,32H2,1H3,(H,34,38)(H,35,39)(H2,33,36,40);2*(H,6,7);2*1H3,(H,3,4);6*1H/p-2.
What are the key properties of 3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide?
3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide has a molecular weight of 4593.30 g/mol, XLogP of 3.89, 106 rotatable bonds, 22 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide is sourced from PubChem (CID 160867614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).