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;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;dichloride;tetraiodide

C177H244Cl2F6I4N23O34- — CID 158899055

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;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;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.CCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCC[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.C35H45N5O4.2C2HF3O2.2ClH.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;2*3-2(4,5)1(6)7;;;;;;/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);2*(H,6,7);6*1H/p-1
InChIKeyRICTWPRLEXMAPL-UHFFFAOYSA-M
MW3930.54 g/mol
LogP3.17
Rot. Bonds92

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;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;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;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;dichloride;tetraiodide (PubChem CID 158899055) has the molecular formula C177H244Cl2F6I4N23O34- and a molecular weight of 3930.54 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;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;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;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;dichloride;tetraiodide
PubChem CID158899055
Molecular FormulaC177H244Cl2F6I4N23O34-
Molecular Weight3930.54 g/mol
Exact Mass3927.35
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;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;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.CCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCC[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.C35H45N5O4.2C2HF3O2.2ClH.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;2*3-2(4,5)1(6)7;;;;;;/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);2*(H,6,7);6*1H/p-1
InChIKeyRICTWPRLEXMAPL-UHFFFAOYSA-M
XLogP3.17
TPSA749.76 Ų
H-Bond Donors17
H-Bond Acceptors34
Rotatable Bonds92
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003930.54
LogP ≤ 53.17
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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;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;dichloride;tetraiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;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;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;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;dichloride;tetraiodide (CID 158899055) 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;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;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;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;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;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;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.CCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCC[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;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;dichloride;tetraiodide?
The InChIKey is RICTWPRLEXMAPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C64H92N6O18.C38H52N6O4.C36H48N6O4.C35H45N5O4.2C2HF3O2.2ClH.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;2*3-2(4,5)1(6)7;;;;;;/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);2*(H,6,7);6*1H/p-1.
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;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;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;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;dichloride;tetraiodide has a molecular weight of 3930.54 g/mol, XLogP of 3.17, 92 rotatable bonds, 17 hydrogen bond donors, and 34 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;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;dichloride;tetraiodide is sourced from PubChem (CID 158899055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).