tris(N,N-dimethyl-1-phenylmethanamine);scandium(3+)

C27H36N3Sc — CID 21399620

IUPACtris(N,N-dimethyl-1-phenylmethanamine);scandium(3+)
SMILESCN(C)Cc1[c-]cccc1.CN(C)Cc1[c-]cccc1.CN(C)Cc1[c-]cccc1.[Sc+3]
InChIInChI=1S/3C9H12N.Sc/c3*1-10(2)8-9-6-4-3-5-7-9;/h3*3-6H,8H2,1-2H3;/q3*-1;+3
InChIKeyKXFOAFXWKCEQEA-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.64
Rot. Bonds6

About tris(N,N-dimethyl-1-phenylmethanamine);scandium(3+)

tris(N,N-dimethyl-1-phenylmethanamine);scandium(3+) (PubChem CID 21399620) has the molecular formula C27H36N3Sc and a molecular weight of 447.56 g/mol. Its IUPAC name is tris(N,N-dimethyl-1-phenylmethanamine);scandium(3+).

Molecular Properties

Compound Nametris(N,N-dimethyl-1-phenylmethanamine);scandium(3+)
PubChem CID21399620
Molecular FormulaC27H36N3Sc
Molecular Weight447.56 g/mol
Exact Mass447.25
IUPAC Nametris(N,N-dimethyl-1-phenylmethanamine);scandium(3+)
SMILESCN(C)Cc1[c-]cccc1.CN(C)Cc1[c-]cccc1.CN(C)Cc1[c-]cccc1.[Sc+3]
InChIInChI=1S/3C9H12N.Sc/c3*1-10(2)8-9-6-4-3-5-7-9;/h3*3-6H,8H2,1-2H3;/q3*-1;+3
InChIKeyKXFOAFXWKCEQEA-UHFFFAOYSA-N
XLogP4.64
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.64
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-1-phenylmethanamine);scandium(3+)?
The IUPAC name of tris(N,N-dimethyl-1-phenylmethanamine);scandium(3+) (CID 21399620) is tris(N,N-dimethyl-1-phenylmethanamine);scandium(3+).
What is the SMILES notation for tris(N,N-dimethyl-1-phenylmethanamine);scandium(3+)?
The canonical SMILES for tris(N,N-dimethyl-1-phenylmethanamine);scandium(3+) is CN(C)Cc1[c-]cccc1.CN(C)Cc1[c-]cccc1.CN(C)Cc1[c-]cccc1.[Sc+3].
What is the InChIKey of tris(N,N-dimethyl-1-phenylmethanamine);scandium(3+)?
The InChIKey is KXFOAFXWKCEQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H12N.Sc/c3*1-10(2)8-9-6-4-3-5-7-9;/h3*3-6H,8H2,1-2H3;/q3*-1;+3.
What are the key properties of tris(N,N-dimethyl-1-phenylmethanamine);scandium(3+)?
tris(N,N-dimethyl-1-phenylmethanamine);scandium(3+) has a molecular weight of 447.56 g/mol, XLogP of 4.64, 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-1-phenylmethanamine);scandium(3+) is sourced from PubChem (CID 21399620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).