acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium

C23H43GdN3O11 — CID 57348310

IUPACacetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCON(CCNCCN)Cc1ccccc1.[Gd]
InChIInChI=1S/C13H23N3O.5C2H4O2.Gd/c1-2-17-16(11-10-15-9-8-14)12-13-6-4-3-5-7-13;5*1-2(3)4;/h3-7,15H,2,8-12,14H2,1H3;5*1H3,(H,3,4);
InChIKeyJYHSLOLAKOJLMR-UHFFFAOYSA-N
MW694.86 g/mol
LogP1.44
Rot. Bonds9

About acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium

acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium (PubChem CID 57348310) has the molecular formula C23H43GdN3O11 and a molecular weight of 694.86 g/mol. Its IUPAC name is acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium.

Molecular Properties

Compound Nameacetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium
PubChem CID57348310
Molecular FormulaC23H43GdN3O11
Molecular Weight694.86 g/mol
Exact Mass695.21
IUPAC Nameacetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCON(CCNCCN)Cc1ccccc1.[Gd]
InChIInChI=1S/C13H23N3O.5C2H4O2.Gd/c1-2-17-16(11-10-15-9-8-14)12-13-6-4-3-5-7-13;5*1-2(3)4;/h3-7,15H,2,8-12,14H2,1H3;5*1H3,(H,3,4);
InChIKeyJYHSLOLAKOJLMR-UHFFFAOYSA-N
XLogP1.44
TPSA237.02 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 51.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethoxy)amino]propanoic acid
CID 150666636
N'-[2-[amino(benzyl)amino]ethyl]ethane-1,2-diamine
CID 91052537
N'-[2-[2-(dibenzylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 138740161
N'-[2-[2-aminoethyl(benzyl)amino]ethyl]ethane-1,2-diamine
CID 101461919
N-benzyl-3-(butylamino)-N-methylpropanamide
CID 109012383
ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate
CID 107366642
N-benzyl-2-(butylamino)-N-methylacetamide
CID 54816784
N'-[2-[benzyl(ethenyl)amino]ethyl]ethane-1,2-diamine
CID 70389657
N-(2-aminoethyl)-N'-benzyl-N'-propyloxamide
CID 43587245
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium?
The IUPAC name of acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium (CID 57348310) is acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium.
What is the SMILES notation for acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium?
The canonical SMILES for acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCON(CCNCCN)Cc1ccccc1.[Gd].
What is the InChIKey of acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium?
The InChIKey is JYHSLOLAKOJLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O.5C2H4O2.Gd/c1-2-17-16(11-10-15-9-8-14)12-13-6-4-3-5-7-13;5*1-2(3)4;/h3-7,15H,2,8-12,14H2,1H3;5*1H3,(H,3,4);.
What are the key properties of acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium?
acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium has a molecular weight of 694.86 g/mol, XLogP of 1.44, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-[2-[benzyl(ethoxy)amino]ethyl]ethane-1,2-diamine;gadolinium is sourced from PubChem (CID 57348310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).