[2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid

C6H18N2O6P2S2 — CID 58776169

IUPAC[2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid
SMILESNCCSSCCNCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H18N2O6P2S2/c7-1-3-17-18-4-2-8-5-6(15(9,10)11)16(12,13)14/h6,8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyKXURAEGDOQJYCP-UHFFFAOYSA-N
MW340.30 g/mol
LogP-0.40
Rot. Bonds10

About [2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid

[2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid (PubChem CID 58776169) has the molecular formula C6H18N2O6P2S2 and a molecular weight of 340.30 g/mol. Its IUPAC name is [2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid
PubChem CID58776169
Molecular FormulaC6H18N2O6P2S2
Molecular Weight340.30 g/mol
Exact Mass340.01
IUPAC Name[2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid
SMILESNCCSSCCNCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H18N2O6P2S2/c7-1-3-17-18-4-2-8-5-6(15(9,10)11)16(12,13)14/h6,8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyKXURAEGDOQJYCP-UHFFFAOYSA-N
XLogP-0.40
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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Related Compounds

Phosphorothioic acid, S-ester with trimethylenediiminodipropanethiol (2:1)
CID 118882
Ethanethiol, 2,2'-iminobis-, bis(dihydrogen phosphate) (ester), tetrahydrate
CID 3078750
[1-Amino-3-[(3-amino-3-phosphono-propyl)disulfanyl]propyl]phosphonic acid
CID 338114
[1-Phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid
CID 10171524
[1-Amino-2-[[aminomethylidene(dihydroxy)-lambda5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium
CID 23415486
[(1S)-1-amino-3-[[(3S)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid
CID 92147747
[(1R)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid
CID 92147748
[(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid
CID 92529339
J4Nqq9LZ8R
CID 169432916

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid (CID 58776169) is [2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid is NCCSSCCNCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid?
The InChIKey is KXURAEGDOQJYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18N2O6P2S2/c7-1-3-17-18-4-2-8-5-6(15(9,10)11)16(12,13)14/h6,8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid?
[2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid has a molecular weight of 340.30 g/mol, XLogP of -0.40, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 58776169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).