bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide

C12H36GdN8S4Sb — CID 139196528

IUPACbis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide
SMILESNCCNCCNCCN.NCCNCCNCCN.[Gd+3].[S-2].[S-2].[S-2].[S-2].[Sb+5]
InChIInChI=1S/2C6H18N4.Gd.4S.Sb/c2*7-1-3-9-5-6-10-4-2-8;;;;;;/h2*9-10H,1-8H2;;;;;;/q;;+3;4*-2;+5
InChIKeyRBBJQALYORJCPK-UHFFFAOYSA-N
MW699.75 g/mol
LogP-4.22
Rot. Bonds14

About bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide

bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide (PubChem CID 139196528) has the molecular formula C12H36GdN8S4Sb and a molecular weight of 699.75 g/mol. Its IUPAC name is bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide.

Molecular Properties

Compound Namebis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide
PubChem CID139196528
Molecular FormulaC12H36GdN8S4Sb
Molecular Weight699.75 g/mol
Exact Mass699.02
IUPAC Namebis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide
SMILESNCCNCCNCCN.NCCNCCNCCN.[Gd+3].[S-2].[S-2].[S-2].[S-2].[Sb+5]
InChIInChI=1S/2C6H18N4.Gd.4S.Sb/c2*7-1-3-9-5-6-10-4-2-8;;;;;;/h2*9-10H,1-8H2;;;;;;/q;;+3;4*-2;+5
InChIKeyRBBJQALYORJCPK-UHFFFAOYSA-N
XLogP-4.22
TPSA152.20 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.75
LogP ≤ 5-4.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide?
The IUPAC name of bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide (CID 139196528) is bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide.
What is the SMILES notation for bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide?
The canonical SMILES for bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide is NCCNCCNCCN.NCCNCCNCCN.[Gd+3].[S-2].[S-2].[S-2].[S-2].[Sb+5].
What is the InChIKey of bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide?
The InChIKey is RBBJQALYORJCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H18N4.Gd.4S.Sb/c2*7-1-3-9-5-6-10-4-2-8;;;;;;/h2*9-10H,1-8H2;;;;;;/q;;+3;4*-2;+5.
What are the key properties of bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide?
bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide has a molecular weight of 699.75 g/mol, XLogP of -4.22, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine);antimony(5+);gadolinium(3+);tetrasulfide is sourced from PubChem (CID 139196528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).