tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+))

C153H144Er4N24O48S3 — CID 173099919

IUPACtris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+))
SMILESCOc1cc(OCC(=O)O)ccc1-c1cc(C/N=C/C(=O)[O-])nc(CN(CC(=O)[O-])CN(CCc2ccc(N=C=S)cc2)CN(CC(=O)[O-])Cc2cc(-c3ccc(OCC(=O)O)cc3OC)cc(C/N=C/C(=O)[O-])n2)c1.COc1cc(OCC(=O)O)ccc1-c1cc(C/N=C/C(=O)[O-])nc(CN(CC(=O)[O-])CN(CCc2ccc(N=C=S)cc2)CN(CC(=O)[O-])Cc2cc(-c3ccc(OCC(=O)O)cc3OC)cc(C/N=C/C(=O)[O-])n2)c1.COc1cc(OCC(=O)O)ccc1-c1cc(C/N=C/C(=O)[O-])nc(CN(CC(=O)[O-])CN(CCc2ccc(N=C=S)cc2)CN(CC(=O)[O-])Cc2cc(-c3ccc(OCC(=O)O)cc3OC)cc(C/N=C/C(=O)[O-])n2)c1.[Er+3].[Er+3].[Er+3].[Er+3]
InChIInChI=1S/3C51H52N8O16S.4Er/c3*1-72-44-17-40(74-27-50(68)69)7-9-42(44)33-13-36(19-52-21-46(60)61)55-38(15-33)23-58(25-48(64)65)30-57(12-11-32-3-5-35(6-4-32)54-29-76)31-59(26-49(66)67)24-39-16-34(14-37(56-39)20-53-22-47(62)63)43-10-8-41(18-45(43)73-2)75-28-51(70)71;;;;/h3*3-10,13-18,21-22H,11-12,19-20,23-28,30-31H2,1-2H3,(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71);;;;/q;;;4*+3/p-12/b3*52-21+,53-22+;;;;
InChIKeyZMXVFPWXEIYOAA-WADQYCQYSA-B
MW3852.20 g/mol
LogP-1.82
Rot. Bonds96

About tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+))

tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+)) (PubChem CID 173099919) has the molecular formula C153H144Er4N24O48S3 and a molecular weight of 3852.20 g/mol. Its IUPAC name is tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+)).

Molecular Properties

Compound Nametris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+))
PubChem CID173099919
Molecular FormulaC153H144Er4N24O48S3
Molecular Weight3852.20 g/mol
Exact Mass3844.59
IUPAC Nametris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+))
SMILESCOc1cc(OCC(=O)O)ccc1-c1cc(C/N=C/C(=O)[O-])nc(CN(CC(=O)[O-])CN(CCc2ccc(N=C=S)cc2)CN(CC(=O)[O-])Cc2cc(-c3ccc(OCC(=O)O)cc3OC)cc(C/N=C/C(=O)[O-])n2)c1.COc1cc(OCC(=O)O)ccc1-c1cc(C/N=C/C(=O)[O-])nc(CN(CC(=O)[O-])CN(CCc2ccc(N=C=S)cc2)CN(CC(=O)[O-])Cc2cc(-c3ccc(OCC(=O)O)cc3OC)cc(C/N=C/C(=O)[O-])n2)c1.COc1cc(OCC(=O)O)ccc1-c1cc(C/N=C/C(=O)[O-])nc(CN(CC(=O)[O-])CN(CCc2ccc(N=C=S)cc2)CN(CC(=O)[O-])Cc2cc(-c3ccc(OCC(=O)O)cc3OC)cc(C/N=C/C(=O)[O-])n2)c1.[Er+3].[Er+3].[Er+3].[Er+3]
InChIInChI=1S/3C51H52N8O16S.4Er/c3*1-72-44-17-40(74-27-50(68)69)7-9-42(44)33-13-36(19-52-21-46(60)61)55-38(15-33)23-58(25-48(64)65)30-57(12-11-32-3-5-35(6-4-32)54-29-76)31-59(26-49(66)67)24-39-16-34(14-37(56-39)20-53-22-47(62)63)43-10-8-41(18-45(43)73-2)75-28-51(70)71;;;;/h3*3-10,13-18,21-22H,11-12,19-20,23-28,30-31H2,1-2H3,(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71);;;;/q;;;4*+3/p-12/b3*52-21+,53-22+;;;;
InChIKeyZMXVFPWXEIYOAA-WADQYCQYSA-B
XLogP-1.82
TPSA1033.86 Ų
H-Bond Donors6
H-Bond Acceptors69
Rotatable Bonds96
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003852.20
LogP ≤ 5-1.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1069

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+))?
The IUPAC name of tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+)) (CID 173099919) is tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+)).
What is the SMILES notation for tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+))?
The canonical SMILES for tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+)) is COc1cc(OCC(=O)O)ccc1-c1cc(C/N=C/C(=O)[O-])nc(CN(CC(=O)[O-])CN(CCc2ccc(N=C=S)cc2)CN(CC(=O)[O-])Cc2cc(-c3ccc(OCC(=O)O)cc3OC)cc(C/N=C/C(=O)[O-])n2)c1.COc1cc(OCC(=O)O)ccc1-c1cc(C/N=C/C(=O)[O-])nc(CN(CC(=O)[O-])CN(CCc2ccc(N=C=S)cc2)CN(CC(=O)[O-])Cc2cc(-c3ccc(OCC(=O)O)cc3OC)cc(C/N=C/C(=O)[O-])n2)c1.COc1cc(OCC(=O)O)ccc1-c1cc(C/N=C/C(=O)[O-])nc(CN(CC(=O)[O-])CN(CCc2ccc(N=C=S)cc2)CN(CC(=O)[O-])Cc2cc(-c3ccc(OCC(=O)O)cc3OC)cc(C/N=C/C(=O)[O-])n2)c1.[Er+3].[Er+3].[Er+3].[Er+3].
What is the InChIKey of tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+))?
The InChIKey is ZMXVFPWXEIYOAA-WADQYCQYSA-B. The full InChI is InChI=1S/3C51H52N8O16S.4Er/c3*1-72-44-17-40(74-27-50(68)69)7-9-42(44)33-13-36(19-52-21-46(60)61)55-38(15-33)23-58(25-48(64)65)30-57(12-11-32-3-5-35(6-4-32)54-29-76)31-59(26-49(66)67)24-39-16-34(14-37(56-39)20-53-22-47(62)63)43-10-8-41(18-45(43)73-2)75-28-51(70)71;;;;/h3*3-10,13-18,21-22H,11-12,19-20,23-28,30-31H2,1-2H3,(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71);;;;/q;;;4*+3/p-12/b3*52-21+,53-22+;;;;.
What are the key properties of tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+))?
tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+)) has a molecular weight of 3852.20 g/mol, XLogP of -1.82, 96 rotatable bonds, 6 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[[[carboxylatomethyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]methyl-[2-(4-isothiocyanatophenyl)ethyl]amino]methyl-[[6-[(carboxylatomethylideneamino)methyl]-4-[4-(carboxymethoxy)-2-methoxyphenyl]-2-pyridinyl]methyl]amino]acetate);tetrakis(erbium(3+)) is sourced from PubChem (CID 173099919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).