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

C134H250N12O46S12+4 — CID 157185177

IUPAC2-[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
SMILESC.CC(=O)C[N+](C)(C)CCCOC(=O)C(C)(S)CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)CC(C)(S)C(=O)OCC[N+](C)(C)CC(=O)[O-])(COC(=O)C(C)(C)CC(C)(S)C(=O)OCC[N+](C)(C)CC(=O)[O-])COC(=O)C(C)(C)CC(C)(S)C(=O)OCC[N+](C)(C)CC(=O)O.CC(C)(CC(C)(S)C(=O)NCCC[N+](C)(C)CCCS(C)(=O)=O)C(=O)OCC(COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])(COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C70H134N8O23S8.C63H108N4O23S4.CH4/c1-62(2,46-66(9,102)54(79)71-30-22-34-75(13,14)38-26-42-106(21,87)88)58(83)98-50-70(51-99-59(84)63(3,4)47-67(10,103)55(80)72-31-23-35-76(15,16)39-27-43-107(89,90)91,52-100-60(85)64(5,6)48-68(11,104)56(81)73-32-24-36-77(17,18)40-28-44-108(92,93)94)53-101-61(86)65(7,8)49-69(12,105)57(82)74-33-25-37-78(19,20)41-29-45-109(95,96)97;1-43(68)31-64(14,15)23-22-27-83-51(79)59(10,91)35-55(2,3)47(75)87-39-63(40-88-48(76)56(4,5)36-60(11,92)52(80)84-28-24-65(16,17)32-44(69)70,41-89-49(77)57(6,7)37-61(12,93)53(81)85-29-25-66(18,19)33-45(71)72)42-90-50(78)58(8,9)38-62(13,94)54(82)86-30-26-67(20,21)34-46(73)74;/h22-53H2,1-21H3,(H7-4,71,72,73,74,79,80,81,82,89,90,91,92,93,94,95,96,97,102,103,104,105);22-42H2,1-21H3,(H3-4,69,70,71,72,73,74,91,92,93,94);1H4/p+4
InChIKeyAPAPBEWRANBNAY-UHFFFAOYSA-R
MW3150.32 g/mol
LogP5.72
Rot. Bonds101

About 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

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 (PubChem CID 157185177) has the molecular formula C134H250N12O46S12+4 and a molecular weight of 3150.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157185177
Molecular FormulaC134H250N12O46S12+4
Molecular Weight3150.32 g/mol
Exact Mass3147.42
IUPAC Name2-[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
SMILESC.CC(=O)C[N+](C)(C)CCCOC(=O)C(C)(S)CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)CC(C)(S)C(=O)OCC[N+](C)(C)CC(=O)[O-])(COC(=O)C(C)(C)CC(C)(S)C(=O)OCC[N+](C)(C)CC(=O)[O-])COC(=O)C(C)(C)CC(C)(S)C(=O)OCC[N+](C)(C)CC(=O)O.CC(C)(CC(C)(S)C(=O)NCCC[N+](C)(C)CCCS(C)(=O)=O)C(=O)OCC(COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])(COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C70H134N8O23S8.C63H108N4O23S4.CH4/c1-62(2,46-66(9,102)54(79)71-30-22-34-75(13,14)38-26-42-106(21,87)88)58(83)98-50-70(51-99-59(84)63(3,4)47-67(10,103)55(80)72-31-23-35-76(15,16)39-27-43-107(89,90)91,52-100-60(85)64(5,6)48-68(11,104)56(81)73-32-24-36-77(17,18)40-28-44-108(92,93)94)53-101-61(86)65(7,8)49-69(12,105)57(82)74-33-25-37-78(19,20)41-29-45-109(95,96)97;1-43(68)31-64(14,15)23-22-27-83-51(79)59(10,91)35-55(2,3)47(75)87-39-63(40-88-48(76)56(4,5)36-60(11,92)52(80)84-28-24-65(16,17)32-44(69)70,41-89-49(77)57(6,7)37-61(12,93)53(81)85-29-25-66(18,19)33-45(71)72)42-90-50(78)58(8,9)38-62(13,94)54(82)86-30-26-67(20,21)34-46(73)74;/h22-53H2,1-21H3,(H7-4,71,72,73,74,79,80,81,82,89,90,91,92,93,94,95,96,97,102,103,104,105);22-42H2,1-21H3,(H3-4,69,70,71,72,73,74,91,92,93,94);1H4/p+4
InChIKeyAPAPBEWRANBNAY-UHFFFAOYSA-R
XLogP5.72
TPSA769.54 Ų
H-Bond Donors14
H-Bond Acceptors52
Rotatable Bonds101
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003150.32
LogP ≤ 55.72
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(=O)C[N+](C)(C)CCCOC(=O)C(C)(S)CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)CC(C)(S)C(=O)OCC[N+](C)(C)CC(=O)[O-])(COC(=O)C(C)(C)CC(C)(S)C(=O)OCC[N+](C)(C)CC(=O)[O-])COC(=O)C(C)(C)CC(C)(S)C(=O)OCC[N+](C)(C)CC(=O)O.CC(C)(CC(C)(S)C(=O)NCCC[N+](C)(C)CCCS(C)(=O)=O)C(=O)OCC(COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])(COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])COC(=O)C(C)(C)CC(C)(S)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is APAPBEWRANBNAY-UHFFFAOYSA-R. The full InChI is InChI=1S/C70H134N8O23S8.C63H108N4O23S4.CH4/c1-62(2,46-66(9,102)54(79)71-30-22-34-75(13,14)38-26-42-106(21,87)88)58(83)98-50-70(51-99-59(84)63(3,4)47-67(10,103)55(80)72-31-23-35-76(15,16)39-27-43-107(89,90)91,52-100-60(85)64(5,6)48-68(11,104)56(81)73-32-24-36-77(17,18)40-28-44-108(92,93)94)53-101-61(86)65(7,8)49-69(12,105)57(82)74-33-25-37-78(19,20)41-29-45-109(95,96)97;1-43(68)31-64(14,15)23-22-27-83-51(79)59(10,91)35-55(2,3)47(75)87-39-63(40-88-48(76)56(4,5)36-60(11,92)52(80)84-28-24-65(16,17)32-44(69)70,41-89-49(77)57(6,7)37-61(12,93)53(81)85-29-25-66(18,19)33-45(71)72)42-90-50(78)58(8,9)38-62(13,94)54(82)86-30-26-67(20,21)34-46(73)74;/h22-53H2,1-21H3,(H7-4,71,72,73,74,79,80,81,82,89,90,91,92,93,94,95,96,97,102,103,104,105);22-42H2,1-21H3,(H3-4,69,70,71,72,73,74,91,92,93,94);1H4/p+4.
What are the key properties of 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?
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 has a molecular weight of 3150.32 g/mol, XLogP of 5.72, 101 rotatable bonds, 14 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157185177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).