2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)

C50H90GdN5O10 — CID 71664246

IUPAC2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC(=O)CCCCCCCCCCCCCCCCC)CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChIInChI=1S/C50H93N5O10.Gd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(56)51-46(58)39-54(42-49(62)63)37-35-53(41-48(60)61)36-38-55(43-50(64)65)40-47(59)52-45(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-43H2,1-2H3,(H,60,61)(H,62,63)(H,64,65)(H,51,56,58)(H,52,57,59);/q;+3/p-3
InChIKeyXSXIAZITDXKNGP-UHFFFAOYSA-K
MW1078.54 g/mol
LogP4.95
Rot. Bonds48

About 2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)

2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) (PubChem CID 71664246) has the molecular formula C50H90GdN5O10 and a molecular weight of 1078.54 g/mol. Its IUPAC name is 2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+).

Molecular Properties

Compound Name2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)
PubChem CID71664246
Molecular FormulaC50H90GdN5O10
Molecular Weight1078.54 g/mol
Exact Mass1078.59
IUPAC Name2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC(=O)CCCCCCCCCCCCCCCCC)CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChIInChI=1S/C50H93N5O10.Gd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(56)51-46(58)39-54(42-49(62)63)37-35-53(41-48(60)61)36-38-55(43-50(64)65)40-47(59)52-45(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-43H2,1-2H3,(H,60,61)(H,62,63)(H,64,65)(H,51,56,58)(H,52,57,59);/q;+3/p-3
InChIKeyXSXIAZITDXKNGP-UHFFFAOYSA-K
XLogP4.95
TPSA222.45 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds48
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) with MolForge

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Related Compounds

2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+)
CID 161254591
lithium 2-(dioctadecylamino)acetate
CID 101313636
lithium 2-[di(tridecyl)amino]acetate
CID 101313614
lithium 2-[di(tetradecyl)amino]acetate
CID 101313618
2-[carboxylatomethyl(hexadecyl)amino]acetate
CID 59297428
N-decanoyldecanamide
CID 87914075
potassium 2-[di(tridecyl)amino]acetate
CID 101313616
sodium 2-[2-hydroxyethyl-[2-(undecanoylamino)ethyl]amino]acetate
CID 141154076
sodium 2-[2-hydroxyethyl-[2-(octadecanoylamino)ethyl]amino]acetate
CID 23668680
N-octanoyloctanamide;hydrobromide
CID 175059894
lithium 2-[bis[(E)-undec-4-enyl]amino]acetate
CID 101275531
2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);dihydrate
CID 155903232

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)?
The IUPAC name of 2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) (CID 71664246) is 2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+).
What is the SMILES notation for 2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)?
The canonical SMILES for 2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) is CCCCCCCCCCCCCCCCCC(=O)NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC(=O)CCCCCCCCCCCCCCCCC)CC(=O)[O-])CC(=O)[O-].[Gd+3].
What is the InChIKey of 2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)?
The InChIKey is XSXIAZITDXKNGP-UHFFFAOYSA-K. The full InChI is InChI=1S/C50H93N5O10.Gd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(56)51-46(58)39-54(42-49(62)63)37-35-53(41-48(60)61)36-38-55(43-50(64)65)40-47(59)52-45(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-43H2,1-2H3,(H,60,61)(H,62,63)(H,64,65)(H,51,56,58)(H,52,57,59);/q;+3/p-3.
What are the key properties of 2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)?
2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) has a molecular weight of 1078.54 g/mol, XLogP of 4.95, 48 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+) is sourced from PubChem (CID 71664246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).