2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid

C4H16N3O3PS2 — CID 19604118

IUPAC2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid
SMILESNCCSSCCN.NP(=O)(O)O
InChIInChI=1S/C4H12N2S2.H4NO3P/c5-1-3-7-8-4-2-6;1-5(2,3)4/h1-6H2;(H4,1,2,3,4)
InChIKeyZNBGGNIQHDFLNJ-UHFFFAOYSA-N
MW249.30 g/mol
LogP-0.68
Rot. Bonds5

About 2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid

2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid (PubChem CID 19604118) has the molecular formula C4H16N3O3PS2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid.

Molecular Properties

Compound Name2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid
PubChem CID19604118
Molecular FormulaC4H16N3O3PS2
Molecular Weight249.30 g/mol
Exact Mass249.04
IUPAC Name2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid
SMILESNCCSSCCN.NP(=O)(O)O
InChIInChI=1S/C4H12N2S2.H4NO3P/c5-1-3-7-8-4-2-6;1-5(2,3)4/h1-6H2;(H4,1,2,3,4)
InChIKeyZNBGGNIQHDFLNJ-UHFFFAOYSA-N
XLogP-0.68
TPSA135.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid?
The IUPAC name of 2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid (CID 19604118) is 2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid.
What is the SMILES notation for 2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid?
The canonical SMILES for 2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid is NCCSSCCN.NP(=O)(O)O.
What is the InChIKey of 2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid?
The InChIKey is ZNBGGNIQHDFLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2S2.H4NO3P/c5-1-3-7-8-4-2-6;1-5(2,3)4/h1-6H2;(H4,1,2,3,4).
What are the key properties of 2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid?
2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid has a molecular weight of 249.30 g/mol, XLogP of -0.68, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyldisulfanyl)ethanamine;aminophosphonic acid is sourced from PubChem (CID 19604118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).