pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride

C152H152ClK5N16O50 — CID 159429583

IUPACpentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(C)cc1OCCOc1cc(CN)ccc1N(CC(=O)OC)CC(=O)OC.COC(=O)CN(CC(=O)OC)c1ccc(C)cc1OCCOc1cc(CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)ccc1N(CC(=O)OC)CC(=O)OC.Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(CN3C(=O)c4cccc5c(N)ccc(c45)C3=O)ccc2N(CC(=O)O)CC(=O)O)c1.Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(CN3C(=O)c4cccc5c(N)ccc(c45)C3=O)ccc2N(CC(=O)[O-])CC(=O)[O-])c1.Cl.Nc1ccc2c3c(cccc13)C(=O)OC2=O.[K+].[K+].[K+].[K+].[K+].[OH-]
InChIInChI=1S/C40H42N4O12.2C36H34N4O12.C28H37N3O10.C12H7NO3.ClH.5K.H2O/c1-24-9-13-30(42(20-34(45)51-2)21-35(46)52-3)32(17-24)55-15-16-56-33-18-25(10-14-31(33)43(22-36(47)53-4)23-37(48)54-5)19-44-39(49)27-8-6-7-26-29(41)12-11-28(38(26)27)40(44)50;2*1-20-5-9-26(38(16-30(41)42)17-31(43)44)28(13-20)51-11-12-52-29-14-21(6-10-27(29)39(18-32(45)46)19-33(47)48)15-40-35(49)23-4-2-3-22-25(37)8-7-24(34(22)23)36(40)50;1-19-6-8-21(30(15-25(32)36-2)16-26(33)37-3)23(12-19)40-10-11-41-24-13-20(14-29)7-9-22(24)31(17-27(34)38-4)18-28(35)39-5;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;;;;;;;/h6-14,17-18H,15-16,19-23,41H2,1-5H3;2*2-10,13-14H,11-12,15-19,37H2,1H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);6-9,12-13H,10-11,14-18,29H2,1-5H3;1-5H,13H2;1H;;;;;;1H2/q;;;;;;5*+1;/p-5
InChIKeyYZTARNOSBXQBGM-UHFFFAOYSA-I
MW3233.89 g/mol
LogP-7.96
Rot. Bonds67

About pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride

pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride (PubChem CID 159429583) has the molecular formula C152H152ClK5N16O50 and a molecular weight of 3233.89 g/mol. Its IUPAC name is pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride.

Molecular Properties

Compound Namepentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride
PubChem CID159429583
Molecular FormulaC152H152ClK5N16O50
Molecular Weight3233.89 g/mol
Exact Mass3230.77
IUPAC Namepentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(C)cc1OCCOc1cc(CN)ccc1N(CC(=O)OC)CC(=O)OC.COC(=O)CN(CC(=O)OC)c1ccc(C)cc1OCCOc1cc(CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)ccc1N(CC(=O)OC)CC(=O)OC.Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(CN3C(=O)c4cccc5c(N)ccc(c45)C3=O)ccc2N(CC(=O)O)CC(=O)O)c1.Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(CN3C(=O)c4cccc5c(N)ccc(c45)C3=O)ccc2N(CC(=O)[O-])CC(=O)[O-])c1.Cl.Nc1ccc2c3c(cccc13)C(=O)OC2=O.[K+].[K+].[K+].[K+].[K+].[OH-]
InChIInChI=1S/C40H42N4O12.2C36H34N4O12.C28H37N3O10.C12H7NO3.ClH.5K.H2O/c1-24-9-13-30(42(20-34(45)51-2)21-35(46)52-3)32(17-24)55-15-16-56-33-18-25(10-14-31(33)43(22-36(47)53-4)23-37(48)54-5)19-44-39(49)27-8-6-7-26-29(41)12-11-28(38(26)27)40(44)50;2*1-20-5-9-26(38(16-30(41)42)17-31(43)44)28(13-20)51-11-12-52-29-14-21(6-10-27(29)39(18-32(45)46)19-33(47)48)15-40-35(49)23-4-2-3-22-25(37)8-7-24(34(22)23)36(40)50;1-19-6-8-21(30(15-25(32)36-2)16-26(33)37-3)23(12-19)40-10-11-41-24-13-20(14-29)7-9-22(24)31(17-27(34)38-4)18-28(35)39-5;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;;;;;;;/h6-14,17-18H,15-16,19-23,41H2,1-5H3;2*2-10,13-14H,11-12,15-19,37H2,1H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);6-9,12-13H,10-11,14-18,29H2,1-5H3;1-5H,13H2;1H;;;;;;1H2/q;;;;;;5*+1;/p-5
InChIKeyYZTARNOSBXQBGM-UHFFFAOYSA-I
XLogP-7.96
TPSA935.49 Ų
H-Bond Donors9
H-Bond Acceptors59
Rotatable Bonds67
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003233.89
LogP ≤ 5-7.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride?
The IUPAC name of pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride (CID 159429583) is pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride.
What is the SMILES notation for pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride?
The canonical SMILES for pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride is COC(=O)CN(CC(=O)OC)c1ccc(C)cc1OCCOc1cc(CN)ccc1N(CC(=O)OC)CC(=O)OC.COC(=O)CN(CC(=O)OC)c1ccc(C)cc1OCCOc1cc(CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)ccc1N(CC(=O)OC)CC(=O)OC.Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(CN3C(=O)c4cccc5c(N)ccc(c45)C3=O)ccc2N(CC(=O)O)CC(=O)O)c1.Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(CN3C(=O)c4cccc5c(N)ccc(c45)C3=O)ccc2N(CC(=O)[O-])CC(=O)[O-])c1.Cl.Nc1ccc2c3c(cccc13)C(=O)OC2=O.[K+].[K+].[K+].[K+].[K+].[OH-].
What is the InChIKey of pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride?
The InChIKey is YZTARNOSBXQBGM-UHFFFAOYSA-I. The full InChI is InChI=1S/C40H42N4O12.2C36H34N4O12.C28H37N3O10.C12H7NO3.ClH.5K.H2O/c1-24-9-13-30(42(20-34(45)51-2)21-35(46)52-3)32(17-24)55-15-16-56-33-18-25(10-14-31(33)43(22-36(47)53-4)23-37(48)54-5)19-44-39(49)27-8-6-7-26-29(41)12-11-28(38(26)27)40(44)50;2*1-20-5-9-26(38(16-30(41)42)17-31(43)44)28(13-20)51-11-12-52-29-14-21(6-10-27(29)39(18-32(45)46)19-33(47)48)15-40-35(49)23-4-2-3-22-25(37)8-7-24(34(22)23)36(40)50;1-19-6-8-21(30(15-25(32)36-2)16-26(33)37-3)23(12-19)40-10-11-41-24-13-20(14-29)7-9-22(24)31(17-27(34)38-4)18-28(35)39-5;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;;;;;;;/h6-14,17-18H,15-16,19-23,41H2,1-5H3;2*2-10,13-14H,11-12,15-19,37H2,1H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);6-9,12-13H,10-11,14-18,29H2,1-5H3;1-5H,13H2;1H;;;;;;1H2/q;;;;;;5*+1;/p-5.
What are the key properties of pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride?
pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride has a molecular weight of 3233.89 g/mol, XLogP of -7.96, 67 rotatable bonds, 9 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for pentapotassium;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate;2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid;8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methyl 2-[2-[2-[5-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;methyl 2-[2-[2-[5-(aminomethyl)-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 159429583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).