2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)

C34H58GdN3O6+2 — CID 158693454

IUPAC2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)
SMILESCCCN(CC)C(CCCCCCCCCCCc1ccccc1)CN(CCN(CC(=O)OC)CC(=O)OC)CC(=O)[O-].[Gd+3]
InChIInChI=1S/C34H59N3O6.Gd/c1-5-23-37(6-2)31(22-18-13-11-9-7-8-10-12-15-19-30-20-16-14-17-21-30)26-35(27-32(38)39)24-25-36(28-33(40)42-3)29-34(41)43-4;/h14,16-17,20-21,31H,5-13,15,18-19,22-29H2,1-4H3,(H,38,39);/q;+3/p-1
InChIKeyIGQIEXWHPTXEKY-UHFFFAOYSA-M
MW762.10 g/mol
LogP3.93
Rot. Bonds27

About 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)

2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) (PubChem CID 158693454) has the molecular formula C34H58GdN3O6+2 and a molecular weight of 762.10 g/mol. Its IUPAC name is 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+).

Molecular Properties

Compound Name2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)
PubChem CID158693454
Molecular FormulaC34H58GdN3O6+2
Molecular Weight762.10 g/mol
Exact Mass762.36
IUPAC Name2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)
SMILESCCCN(CC)C(CCCCCCCCCCCc1ccccc1)CN(CCN(CC(=O)OC)CC(=O)OC)CC(=O)[O-].[Gd+3]
InChIInChI=1S/C34H59N3O6.Gd/c1-5-23-37(6-2)31(22-18-13-11-9-7-8-10-12-15-19-30-20-16-14-17-21-30)26-35(27-32(38)39)24-25-36(28-33(40)42-3)29-34(41)43-4;/h14,16-17,20-21,31H,5-13,15,18-19,22-29H2,1-4H3,(H,38,39);/q;+3/p-1
InChIKeyIGQIEXWHPTXEKY-UHFFFAOYSA-M
XLogP3.93
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.10
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) with MolForge

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Related Compounds

2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+)
CID 158277028
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate
CID 58883745
methyl 3-[ethyl(4-phenylbutyl)amino]propanoate
CID 114334479
methyl 2-[methyl(3-phenylpropyl)amino]acetate
CID 60697820
2-[2-[carboxylatomethyl-(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate
CID 143574369
[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium
CID 71188942
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+)
CID 158093032
methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate
CID 42702284
2-N-ethyl-4-phenyl-2-N-propylbutane-1,2-diamine
CID 62880739
methyl 2-fluoro-6-phenylhexanoate
CID 46222020

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)?
The IUPAC name of 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) (CID 158693454) is 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+).
What is the SMILES notation for 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)?
The canonical SMILES for 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) is CCCN(CC)C(CCCCCCCCCCCc1ccccc1)CN(CCN(CC(=O)OC)CC(=O)OC)CC(=O)[O-].[Gd+3].
What is the InChIKey of 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)?
The InChIKey is IGQIEXWHPTXEKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H59N3O6.Gd/c1-5-23-37(6-2)31(22-18-13-11-9-7-8-10-12-15-19-30-20-16-14-17-21-30)26-35(27-32(38)39)24-25-36(28-33(40)42-3)29-34(41)43-4;/h14,16-17,20-21,31H,5-13,15,18-19,22-29H2,1-4H3,(H,38,39);/q;+3/p-1.
What are the key properties of 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)?
2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) has a molecular weight of 762.10 g/mol, XLogP of 3.93, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) is sourced from PubChem (CID 158693454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).