bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+)

C24H35N2Sc — CID 164702373

IUPACbis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+)
SMILESC[C-]1CCCC1.[CH2-]c1ccccc1N(C)C.[CH2-]c1ccccc1N(C)C.[Sc+3]
InChIInChI=1S/2C9H12N.C6H11.Sc/c2*1-8-6-4-5-7-9(8)10(2)3;1-6-4-2-3-5-6;/h2*4-7H,1H2,2-3H3;2-5H2,1H3;/q3*-1;+3
InChIKeyVGWBJEFYBSEODK-UHFFFAOYSA-N
MW396.51 g/mol
LogP6.02
Rot. Bonds2

About bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+)

bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+) (PubChem CID 164702373) has the molecular formula C24H35N2Sc and a molecular weight of 396.51 g/mol. Its IUPAC name is bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+).

Molecular Properties

Compound Namebis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+)
PubChem CID164702373
Molecular FormulaC24H35N2Sc
Molecular Weight396.51 g/mol
Exact Mass396.24
IUPAC Namebis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+)
SMILESC[C-]1CCCC1.[CH2-]c1ccccc1N(C)C.[CH2-]c1ccccc1N(C)C.[Sc+3]
InChIInChI=1S/2C9H12N.C6H11.Sc/c2*1-8-6-4-5-7-9(8)10(2)3;1-6-4-2-3-5-6;/h2*4-7H,1H2,2-3H3;2-5H2,1H3;/q3*-1;+3
InChIKeyVGWBJEFYBSEODK-UHFFFAOYSA-N
XLogP6.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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bis(manganese(2+));tetrakis(2-methanidyl-N,N-dimethylaniline)
CID 139264400
bis(2-methanidyl-N,N-dimethylaniline);molybdenum(2+)
CID 21399652
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CID 87356853
2-(azetidin-3-yl)-N,N-dimethylaniline
CID 84655728
(3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+)
CID 140540555
2-(cyclopropylmethyl)-N,N-dimethylaniline
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Frequently Asked Questions

What is the IUPAC name of bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+)?
The IUPAC name of bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+) (CID 164702373) is bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+).
What is the SMILES notation for bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+)?
The canonical SMILES for bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+) is C[C-]1CCCC1.[CH2-]c1ccccc1N(C)C.[CH2-]c1ccccc1N(C)C.[Sc+3].
What is the InChIKey of bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+)?
The InChIKey is VGWBJEFYBSEODK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12N.C6H11.Sc/c2*1-8-6-4-5-7-9(8)10(2)3;1-6-4-2-3-5-6;/h2*4-7H,1H2,2-3H3;2-5H2,1H3;/q3*-1;+3.
What are the key properties of bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+)?
bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+) has a molecular weight of 396.51 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methanidyl-N,N-dimethylaniline);methylcyclopentane;scandium(3+) is sourced from PubChem (CID 164702373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).