2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate

C131H246N12O51P4S8+4 — CID 160963116

IUPAC2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate
SMILESCC(=O)C[N+](C)(C)CCCNC(=O)C(C)(S)CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CC(=O)[O-])(COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CC(=O)[O-])COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CC(=O)O.CC(C)(CC(C)(S)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)OCC(COC(=O)C(C)(C)CC(C)(S)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)(COC(=O)C(C)(C)CC(C)(S)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)COC(=O)C(C)(C)CC(C)(S)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C66H118N8O19S4.C65H124N4O32P4S4/c1-46(75)34-71(14,15)30-22-26-67-50(82)62(10,94)38-58(2,3)54(86)90-42-66(43-91-55(87)59(4,5)39-63(11,95)51(83)68-27-23-31-72(16,17)35-47(76)77,44-92-56(88)60(6,7)40-64(12,96)52(84)69-28-24-32-73(18,19)36-48(78)79)45-93-57(89)61(8,9)41-65(13,97)53(85)70-29-25-33-74(20,21)37-49(80)81;1-57(2,41-61(9,106)53(74)86-33-37-98-102(78,79)94-29-25-66(13,14)15)49(70)90-45-65(46-91-50(71)58(3,4)42-62(10,107)54(75)87-34-38-99-103(80,81)95-30-26-67(16,17)18,47-92-51(72)59(5,6)43-63(11,108)55(76)88-35-39-100-104(82,83)96-31-27-68(19,20)21)48-93-52(73)60(7,8)44-64(12,109)56(77)89-36-40-101-105(84,85)97-32-28-69(22,23)24/h22-45H2,1-21H3,(H7-4,67,68,69,70,76,77,78,79,80,81,82,83,84,85,94,95,96,97);25-48H2,1-24H3,(H4-4,78,79,80,81,82,83,84,85,106,107,108,109)/p+4
InChIKeySXGKZCKXELUOSW-UHFFFAOYSA-R
MW3185.87 g/mol
LogP5.90
Rot. Bonds104

About 2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate

2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate (PubChem CID 160963116) has the molecular formula C131H246N12O51P4S8+4 and a molecular weight of 3185.87 g/mol. Its IUPAC name is 2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate
PubChem CID160963116
Molecular FormulaC131H246N12O51P4S8+4
Molecular Weight3185.87 g/mol
Exact Mass3183.37
IUPAC Name2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate
SMILESCC(=O)C[N+](C)(C)CCCNC(=O)C(C)(S)CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CC(=O)[O-])(COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CC(=O)[O-])COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CC(=O)O.CC(C)(CC(C)(S)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)OCC(COC(=O)C(C)(C)CC(C)(S)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)(COC(=O)C(C)(C)CC(C)(S)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)COC(=O)C(C)(C)CC(C)(S)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C66H118N8O19S4.C65H124N4O32P4S4/c1-46(75)34-71(14,15)30-22-26-67-50(82)62(10,94)38-58(2,3)54(86)90-42-66(43-91-55(87)59(4,5)39-63(11,95)51(83)68-27-23-31-72(16,17)35-47(76)77,44-92-56(88)60(6,7)40-64(12,96)52(84)69-28-24-32-73(18,19)36-48(78)79)45-93-57(89)61(8,9)41-65(13,97)53(85)70-29-25-33-74(20,21)37-49(80)81;1-57(2,41-61(9,106)53(74)86-33-37-98-102(78,79)94-29-25-66(13,14)15)49(70)90-45-65(46-91-50(71)58(3,4)42-62(10,107)54(75)87-34-38-99-103(80,81)95-30-26-67(16,17)18,47-92-51(72)59(5,6)43-63(11,108)55(76)88-35-39-100-104(82,83)96-31-27-68(19,20)21)48-93-52(73)60(7,8)44-64(12,109)56(77)89-36-40-101-105(84,85)97-32-28-69(22,23)24/h22-45H2,1-21H3,(H7-4,67,68,69,70,76,77,78,79,80,81,82,83,84,85,94,95,96,97);25-48H2,1-24H3,(H4-4,78,79,80,81,82,83,84,85,106,107,108,109)/p+4
InChIKeySXGKZCKXELUOSW-UHFFFAOYSA-R
XLogP5.90
TPSA795.33 Ų
H-Bond Donors15
H-Bond Acceptors56
Rotatable Bonds104
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003185.87
LogP ≤ 55.90
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[5-[2-[[5-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[2-[carboxymethyl(dimethyl)azaniumyl]ethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl-dimethylazaniumyl]acetate;3-[3-[[5-[2-[[5-[3-[dimethyl(3-methylsulfonylpropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[dimethyl(3-sulfonatopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;methane
CID 157185177
3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium
CID 161023485
2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one
CID 159582564
2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59002362
2-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]acetate;3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]propanoate;4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propane-1-sulfonate;2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate;4-[dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate;2-(2-methylprop-2-enoylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate;2-(2-methylprop-2-enoylamino)ethyl 3-(trimethylazaniumyl)propyl phosphate;2-(2-methylprop-2-enoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;2-(2-methylprop-2-enoyloxy)ethyl 3-(trimethylazaniumyl)propyl phosphate
CID 157167691
3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium
CID 159948940
2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 140898597
2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59319483
2-[2-[4-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-2-ethyl-2,4,6,6-tetramethyl-7-oxo-7-propoxyheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 146899453
disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate)
CID 162223904
2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101025656
carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium
CID 145481720

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate (CID 160963116) is 2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate is CC(=O)C[N+](C)(C)CCCNC(=O)C(C)(S)CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CC(=O)[O-])(COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CC(=O)[O-])COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CC(=O)O.CC(C)(CC(C)(S)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)OCC(COC(=O)C(C)(C)CC(C)(S)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)(COC(=O)C(C)(C)CC(C)(S)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)COC(=O)C(C)(C)CC(C)(S)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate?
The InChIKey is SXGKZCKXELUOSW-UHFFFAOYSA-R. The full InChI is InChI=1S/C66H118N8O19S4.C65H124N4O32P4S4/c1-46(75)34-71(14,15)30-22-26-67-50(82)62(10,94)38-58(2,3)54(86)90-42-66(43-91-55(87)59(4,5)39-63(11,95)51(83)68-27-23-31-72(16,17)35-47(76)77,44-92-56(88)60(6,7)40-64(12,96)52(84)69-28-24-32-73(18,19)36-48(78)79)45-93-57(89)61(8,9)41-65(13,97)53(85)70-29-25-33-74(20,21)37-49(80)81;1-57(2,41-61(9,106)53(74)86-33-37-98-102(78,79)94-29-25-66(13,14)15)49(70)90-45-65(46-91-50(71)58(3,4)42-62(10,107)54(75)87-34-38-99-103(80,81)95-30-26-67(16,17)18,47-92-51(72)59(5,6)43-63(11,108)55(76)88-35-39-100-104(82,83)96-31-27-68(19,20)21)48-93-52(73)60(7,8)44-64(12,109)56(77)89-36-40-101-105(84,85)97-32-28-69(22,23)24/h22-45H2,1-21H3,(H7-4,67,68,69,70,76,77,78,79,80,81,82,83,84,85,94,95,96,97);25-48H2,1-24H3,(H4-4,78,79,80,81,82,83,84,85,106,107,108,109)/p+4.
What are the key properties of 2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate?
2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate has a molecular weight of 3185.87 g/mol, XLogP of 5.90, 104 rotatable bonds, 15 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,2-bis[[5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[2,2,4-trimethyl-5-[2-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate;2-[3-[[5-[2-[[5-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-2-[[5-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxymethyl]-3-[5-[3-[dimethyl(2-oxopropyl)azaniumyl]propylamino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoyl]oxypropoxy]-2,4,4-trimethyl-5-oxo-2-sulfanylpentanoyl]amino]propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 160963116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).