[1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium

C4H13N2O4P2S2+ — CID 23415486

IUPAC[1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium
SMILESNC=P(O)(O)CSSCC(N)[P+](=O)O
InChIInChI=1S/C4H12N2O4P2S2/c5-2-12(9,10)3-14-13-1-4(6)11(7)8/h2,4H,1,3,5-6H2,(H2-,7,8,9,10)/p+1
InChIKeyHJYXILRSOSEMDT-UHFFFAOYSA-O
MW279.24 g/mol
LogP-0.10
Rot. Bonds6

About [1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium

[1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium (PubChem CID 23415486) has the molecular formula C4H13N2O4P2S2+ and a molecular weight of 279.24 g/mol. Its IUPAC name is [1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium
PubChem CID23415486
Molecular FormulaC4H13N2O4P2S2+
Molecular Weight279.24 g/mol
Exact Mass278.98
IUPAC Name[1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium
SMILESNC=P(O)(O)CSSCC(N)[P+](=O)O
InChIInChI=1S/C4H12N2O4P2S2/c5-2-12(9,10)3-14-13-1-4(6)11(7)8/h2,4H,1,3,5-6H2,(H2-,7,8,9,10)/p+1
InChIKeyHJYXILRSOSEMDT-UHFFFAOYSA-O
XLogP-0.10
TPSA129.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
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

[1-Amino-3-[(3-amino-3-phosphono-propyl)disulfanyl]propyl]phosphonic acid
CID 338114
[1-Amino-3-[(3-amino-4-phosphonobutyl)disulfanyl]propyl]phosphonic acid
CID 178342261
2-(2-Aminoethyldisulfanyl)ethanamine;phosphoric acid
CID 19981232
[2-[2-(2-Aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid
CID 58776169
[(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

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium?
The IUPAC name of [1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium (CID 23415486) is [1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium?
The canonical SMILES for [1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium is NC=P(O)(O)CSSCC(N)[P+](=O)O.
What is the InChIKey of [1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium?
The InChIKey is HJYXILRSOSEMDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H12N2O4P2S2/c5-2-12(9,10)3-14-13-1-4(6)11(7)8/h2,4H,1,3,5-6H2,(H2-,7,8,9,10)/p+1.
What are the key properties of [1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium?
[1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium has a molecular weight of 279.24 g/mol, XLogP of -0.10, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[[aminomethylidene(dihydroxy)-λ5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 23415486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).