tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+)

C33H48GdN3 — CID 135085147

IUPACtris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+)
SMILESCN(C)C(C)(C)c1[c-]cccc1.CN(C)C(C)(C)c1[c-]cccc1.CN(C)C(C)(C)c1[c-]cccc1.[Gd+3]
InChIInChI=1S/3C11H16N.Gd/c3*1-11(2,12(3)4)10-8-6-5-7-9-10;/h3*5-8H,1-4H3;/q3*-1;+3
InChIKeyKULHDUWVMLWLBQ-UHFFFAOYSA-N
MW644.02 g/mol
LogP6.85
Rot. Bonds6

About tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+)

tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+) (PubChem CID 135085147) has the molecular formula C33H48GdN3 and a molecular weight of 644.02 g/mol. Its IUPAC name is tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+).

Molecular Properties

Compound Nametris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+)
PubChem CID135085147
Molecular FormulaC33H48GdN3
Molecular Weight644.02 g/mol
Exact Mass644.31
IUPAC Nametris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+)
SMILESCN(C)C(C)(C)c1[c-]cccc1.CN(C)C(C)(C)c1[c-]cccc1.CN(C)C(C)(C)c1[c-]cccc1.[Gd+3]
InChIInChI=1S/3C11H16N.Gd/c3*1-11(2,12(3)4)10-8-6-5-7-9-10;/h3*5-8H,1-4H3;/q3*-1;+3
InChIKeyKULHDUWVMLWLBQ-UHFFFAOYSA-N
XLogP6.85
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.02
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+)?
The IUPAC name of tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+) (CID 135085147) is tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+).
What is the SMILES notation for tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+)?
The canonical SMILES for tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+) is CN(C)C(C)(C)c1[c-]cccc1.CN(C)C(C)(C)c1[c-]cccc1.CN(C)C(C)(C)c1[c-]cccc1.[Gd+3].
What is the InChIKey of tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+)?
The InChIKey is KULHDUWVMLWLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H16N.Gd/c3*1-11(2,12(3)4)10-8-6-5-7-9-10;/h3*5-8H,1-4H3;/q3*-1;+3.
What are the key properties of tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+)?
tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+) has a molecular weight of 644.02 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-dimethyl-2-phenylpropan-2-amine);gadolinium(3+) is sourced from PubChem (CID 135085147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).