2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride

C7H18Cl2N2O2S2 — CID 174809440

IUPAC2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride
SMILESC=CC(=O)O.Cl.Cl.NCCSSCCN
InChIInChI=1S/C4H12N2S2.C3H4O2.2ClH/c5-1-3-7-8-4-2-6;1-2-3(4)5;;/h1-6H2;2H,1H2,(H,4,5);2*1H
InChIKeyWMCIRCJOHBZZRB-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.39
Rot. Bonds6

About 2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride

2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride (PubChem CID 174809440) has the molecular formula C7H18Cl2N2O2S2 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride
PubChem CID174809440
Molecular FormulaC7H18Cl2N2O2S2
Molecular Weight297.27 g/mol
Exact Mass296.02
IUPAC Name2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride
SMILESC=CC(=O)O.Cl.Cl.NCCSSCCN
InChIInChI=1S/C4H12N2S2.C3H4O2.2ClH/c5-1-3-7-8-4-2-6;1-2-3(4)5;;/h1-6H2;2H,1H2,(H,4,5);2*1H
InChIKeyWMCIRCJOHBZZRB-UHFFFAOYSA-N
XLogP1.39
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.39
H-Bond Donors ≤ 53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-aminoethanol;prop-2-enoic acid
CID 19812730
prop-2-enoic acid;hydrochloride
CID 22354205
bis(prop-2-enoic acid);hydrochloride
CID 88811054
2-aminoethanethiol;prop-2-enoic acid
CID 159161663
hydrazine;bis(prop-2-enoic acid)
CID 160974981
2-(2-aminoethyldisulfanyl)ethanamine
CID 2915
CID 87061462
CID 87061462
cerium;bis(prop-2-enoic acid)
CID 169316659
iron(2+);prop-2-enoic acid
CID 10290804
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hexahydrate
CID 172682107
lutetium;tris(prop-2-enoic acid)
CID 168865611

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride?
The IUPAC name of 2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride (CID 174809440) is 2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride.
What is the SMILES notation for 2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride?
The canonical SMILES for 2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride is C=CC(=O)O.Cl.Cl.NCCSSCCN.
What is the InChIKey of 2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride?
The InChIKey is WMCIRCJOHBZZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2S2.C3H4O2.2ClH/c5-1-3-7-8-4-2-6;1-2-3(4)5;;/h1-6H2;2H,1H2,(H,4,5);2*1H.
What are the key properties of 2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride?
2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride has a molecular weight of 297.27 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride is sourced from PubChem (CID 174809440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).