3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride

C166H238Cl2F3N13O51 — CID 160513208

IUPAC3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride
SMILESCCN(CCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC.CCN(CCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-])c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC.CCN(CCCC(=O)ON1C(=O)CCC1=O)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC.NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O.O=C1CCC(=O)N1OC(=O)C(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/C55H79N4O16.C51H75N3O14.C35H41N4O7.C19H39NO10.C6H4F3NO4.2ClH/c1-8-58(47-40-48(64-6)46(39-51(47)65-7)55-44-15-13-41(56(2)3)37-49(44)74-50-38-42(57(4)5)14-16-45(50)55)20-9-11-43(60)12-10-21-66-23-25-68-27-29-70-31-33-72-35-36-73-34-32-71-30-28-69-26-24-67-22-19-54(63)75-59-52(61)17-18-53(59)62;1-8-54(45-38-46(58-6)44(37-49(45)59-7)51-42-15-13-39(52(2)3)35-47(42)68-48-36-40(53(4)5)14-16-43(48)51)18-9-11-41(55)12-10-19-60-21-23-62-25-27-64-29-31-66-33-34-67-32-30-65-28-26-63-24-22-61-20-17-50(56)57;1-8-38(17-9-10-34(42)46-39-32(40)15-16-33(39)41)27-21-28(43-6)26(20-31(27)44-7)35-24-13-11-22(36(2)3)18-29(24)45-30-19-23(37(4)5)12-14-25(30)35;20-2-4-24-6-8-26-10-12-28-14-16-30-18-17-29-15-13-27-11-9-25-7-5-23-3-1-19(21)22;7-6(8,9)5(13)14-10-3(11)1-2-4(10)12;;/h13-16,37-40H,8-12,17-36H2,1-7H3;13-16,35-38H,8-12,17-34H2,1-7H3;11-14,18-21H,8-10,15-17H2,1-7H3;1-18,20H2,(H,21,22);1-2H2;2*1H/q+1;;+1;;;;/p-2
InChIKeyAPBCLUHGDOTKMG-UHFFFAOYSA-L
MW3359.67 g/mol
LogP8.20
Rot. Bonds115

About 3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride

3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride (PubChem CID 160513208) has the molecular formula C166H238Cl2F3N13O51 and a molecular weight of 3359.67 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride
PubChem CID160513208
Molecular FormulaC166H238Cl2F3N13O51
Molecular Weight3359.67 g/mol
Exact Mass3356.58
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride
SMILESCCN(CCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC.CCN(CCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-])c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC.CCN(CCCC(=O)ON1C(=O)CCC1=O)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC.NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O.O=C1CCC(=O)N1OC(=O)C(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/C55H79N4O16.C51H75N3O14.C35H41N4O7.C19H39NO10.C6H4F3NO4.2ClH/c1-8-58(47-40-48(64-6)46(39-51(47)65-7)55-44-15-13-41(56(2)3)37-49(44)74-50-38-42(57(4)5)14-16-45(50)55)20-9-11-43(60)12-10-21-66-23-25-68-27-29-70-31-33-72-35-36-73-34-32-71-30-28-69-26-24-67-22-19-54(63)75-59-52(61)17-18-53(59)62;1-8-54(45-38-46(58-6)44(37-49(45)59-7)51-42-15-13-39(52(2)3)35-47(42)68-48-36-40(53(4)5)14-16-43(48)51)18-9-11-41(55)12-10-19-60-21-23-62-25-27-64-29-31-66-33-34-67-32-30-65-28-26-63-24-22-61-20-17-50(56)57;1-8-38(17-9-10-34(42)46-39-32(40)15-16-33(39)41)27-21-28(43-6)26(20-31(27)44-7)35-24-13-11-22(36(2)3)18-29(24)45-30-19-23(37(4)5)12-14-25(30)35;20-2-4-24-6-8-26-10-12-28-14-16-30-18-17-29-15-13-27-11-9-25-7-5-23-3-1-19(21)22;7-6(8,9)5(13)14-10-3(11)1-2-4(10)12;;/h13-16,37-40H,8-12,17-36H2,1-7H3;13-16,35-38H,8-12,17-34H2,1-7H3;11-14,18-21H,8-10,15-17H2,1-7H3;1-18,20H2,(H,21,22);1-2H2;2*1H/q+1;;+1;;;;/p-2
InChIKeyAPBCLUHGDOTKMG-UHFFFAOYSA-L
XLogP8.20
TPSA673.42 Ų
H-Bond Donors2
H-Bond Acceptors57
Rotatable Bonds115
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003359.67
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride with MolForge

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;chloride;hydrochloride
CID 160913703
[9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 160513209
potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxocyclopentyl) 2,2,2-trifluoroacetate;trichloride;hydroxide;hydrate
CID 157376479
potassium;4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-5-hydroxy-2-methoxyanilino]butanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2-hydroxy-5-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-hydroxy-5-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;4-(N-ethyl-5-hydroxy-2-methoxyanilino)butanoic acid;N-ethyl-2-methoxy-5-methylaniline;methane;methyl 4-(N-ethyl-5-hydroxy-2-methoxyanilino)butanoate;methyl 4-(N-ethyl-2-methoxy-5-methylanilino)butanoate;methyl 4-iodobutanoate;dichloride;hydroxide;hydrochloride
CID 162184928
4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate
CID 59839462
potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate
CID 160652134
[9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine
CID 143702494
[9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium chloride
CID 56954638
[9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 56954639
[9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 118288647
[9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 59831267
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 169450249

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride (CID 160513208) is 3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride is CCN(CCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC.CCN(CCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-])c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC.CCN(CCCC(=O)ON1C(=O)CCC1=O)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC.NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O.O=C1CCC(=O)N1OC(=O)C(F)(F)F.[Cl-].[Cl-].
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride?
The InChIKey is APBCLUHGDOTKMG-UHFFFAOYSA-L. The full InChI is InChI=1S/C55H79N4O16.C51H75N3O14.C35H41N4O7.C19H39NO10.C6H4F3NO4.2ClH/c1-8-58(47-40-48(64-6)46(39-51(47)65-7)55-44-15-13-41(56(2)3)37-49(44)74-50-38-42(57(4)5)14-16-45(50)55)20-9-11-43(60)12-10-21-66-23-25-68-27-29-70-31-33-72-35-36-73-34-32-71-30-28-69-26-24-67-22-19-54(63)75-59-52(61)17-18-53(59)62;1-8-54(45-38-46(58-6)44(37-49(45)59-7)51-42-15-13-39(52(2)3)35-47(42)68-48-36-40(53(4)5)14-16-43(48)51)18-9-11-41(55)12-10-19-60-21-23-62-25-27-64-29-31-66-33-34-67-32-30-65-28-26-63-24-22-61-20-17-50(56)57;1-8-38(17-9-10-34(42)46-39-32(40)15-16-33(39)41)27-21-28(43-6)26(20-31(27)44-7)35-24-13-11-22(36(2)3)18-29(24)45-30-19-23(37(4)5)12-14-25(30)35;20-2-4-24-6-8-26-10-12-28-14-16-30-18-17-29-15-13-27-11-9-25-7-5-23-3-1-19(21)22;7-6(8,9)5(13)14-10-3(11)1-2-4(10)12;;/h13-16,37-40H,8-12,17-36H2,1-7H3;13-16,35-38H,8-12,17-34H2,1-7H3;11-14,18-21H,8-10,15-17H2,1-7H3;1-18,20H2,(H,21,22);1-2H2;2*1H/q+1;;+1;;;;/p-2.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride?
3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride has a molecular weight of 3359.67 g/mol, XLogP of 8.20, 115 rotatable bonds, 2 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride is sourced from PubChem (CID 160513208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).