1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+)

C36H49GdN7O13+3 — CID 54687903

IUPAC1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+)
SMILESCCOCCOCCOCCNC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2cc(C)[nH]c(=O)c2O)CCNC(=O)c2cc(C)[nH]c(=O)c2O)c(O)c1O.[Gd+3]
InChIInChI=1S/C36H49N7O13.Gd/c1-4-54-15-16-56-18-17-55-14-10-40-32(49)24-6-5-23(27(44)28(24)45)31(48)37-7-11-43(12-8-38-33(50)25-19-21(2)41-35(52)29(25)46)13-9-39-34(51)26-20-22(3)42-36(53)30(26)47;/h5-6,19-20,44-47H,4,7-18H2,1-3H3,(H,37,48)(H,38,50)(H,39,51)(H,40,49)(H,41,52)(H,42,53);/q;+3
InChIKeyVOTMIVHGJLWHLN-UHFFFAOYSA-N
MW945.07 g/mol
LogP-0.81
Rot. Bonds23

About 1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+)

1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+) (PubChem CID 54687903) has the molecular formula C36H49GdN7O13+3 and a molecular weight of 945.07 g/mol. Its IUPAC name is 1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+).

Molecular Properties

Compound Name1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+)
PubChem CID54687903
Molecular FormulaC36H49GdN7O13+3
Molecular Weight945.07 g/mol
Exact Mass945.26
IUPAC Name1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+)
SMILESCCOCCOCCOCCNC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2cc(C)[nH]c(=O)c2O)CCNC(=O)c2cc(C)[nH]c(=O)c2O)c(O)c1O.[Gd+3]
InChIInChI=1S/C36H49N7O13.Gd/c1-4-54-15-16-56-18-17-55-14-10-40-32(49)24-6-5-23(27(44)28(24)45)31(48)37-7-11-43(12-8-38-33(50)25-19-21(2)41-35(52)29(25)46)13-9-39-34(51)26-20-22(3)42-36(53)30(26)47;/h5-6,19-20,44-47H,4,7-18H2,1-3H3,(H,37,48)(H,38,50)(H,39,51)(H,40,49)(H,41,52)(H,42,53);/q;+3
InChIKeyVOTMIVHGJLWHLN-UHFFFAOYSA-N
XLogP-0.81
TPSA293.97 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.07
LogP ≤ 5-0.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+)?
The IUPAC name of 1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+) (CID 54687903) is 1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+).
What is the SMILES notation for 1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+)?
The canonical SMILES for 1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+) is CCOCCOCCOCCNC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2cc(C)[nH]c(=O)c2O)CCNC(=O)c2cc(C)[nH]c(=O)c2O)c(O)c1O.[Gd+3].
What is the InChIKey of 1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+)?
The InChIKey is VOTMIVHGJLWHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N7O13.Gd/c1-4-54-15-16-56-18-17-55-14-10-40-32(49)24-6-5-23(27(44)28(24)45)31(48)37-7-11-43(12-8-38-33(50)25-19-21(2)41-35(52)29(25)46)13-9-39-34(51)26-20-22(3)42-36(53)30(26)47;/h5-6,19-20,44-47H,4,7-18H2,1-3H3,(H,37,48)(H,38,50)(H,39,51)(H,40,49)(H,41,52)(H,42,53);/q;+3.
What are the key properties of 1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+)?
1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+) has a molecular weight of 945.07 g/mol, XLogP of -0.81, 23 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;gadolinium(3+) is sourced from PubChem (CID 54687903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).