2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium

C13H23N2O3Sc- — CID 87356853

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium
SMILESNC(CO)(CO)CO.[CH2-]c1ccccc1N(C)C.[Sc]
InChIInChI=1S/C9H12N.C4H11NO3.Sc/c1-8-6-4-5-7-9(8)10(2)3;5-4(1-6,2-7)3-8;/h4-7H,1H2,2-3H3;6-8H,1-3,5H2;/q-1;;
InChIKeyMDSPEHDXMRKOLI-UHFFFAOYSA-N
MW300.29 g/mol
LogP-0.41
Rot. Bonds4

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium

2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium (PubChem CID 87356853) has the molecular formula C13H23N2O3Sc- and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium
PubChem CID87356853
Molecular FormulaC13H23N2O3Sc-
Molecular Weight300.29 g/mol
Exact Mass300.13
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium
SMILESNC(CO)(CO)CO.[CH2-]c1ccccc1N(C)C.[Sc]
InChIInChI=1S/C9H12N.C4H11NO3.Sc/c1-8-6-4-5-7-9(8)10(2)3;5-4(1-6,2-7)3-8;/h4-7H,1H2,2-3H3;6-8H,1-3,5H2;/q-1;;
InChIKeyMDSPEHDXMRKOLI-UHFFFAOYSA-N
XLogP-0.41
TPSA89.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium (CID 87356853) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium is NC(CO)(CO)CO.[CH2-]c1ccccc1N(C)C.[Sc].
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium?
The InChIKey is MDSPEHDXMRKOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N.C4H11NO3.Sc/c1-8-6-4-5-7-9(8)10(2)3;5-4(1-6,2-7)3-8;/h4-7H,1H2,2-3H3;6-8H,1-3,5H2;/q-1;;.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium?
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium has a molecular weight of 300.29 g/mol, XLogP of -0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-methanidyl-N,N-dimethylaniline;scandium is sourced from PubChem (CID 87356853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).