2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate

C9H21N3O6S4 — CID 90721411

IUPAC2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate
SMILESCCCSSCCO[N+](=O)[O-].NCCSSCCO[N+](=O)[O-]
InChIInChI=1S/C5H11NO3S2.C4H10N2O3S2/c1-2-4-10-11-5-3-9-6(7)8;5-1-3-10-11-4-2-9-6(7)8/h2-5H2,1H3;1-5H2
InChIKeyNOLDSEVKYNJQJY-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.52
Rot. Bonds14

About 2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate

2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate (PubChem CID 90721411) has the molecular formula C9H21N3O6S4 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate.

Molecular Properties

Compound Name2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate
PubChem CID90721411
Molecular FormulaC9H21N3O6S4
Molecular Weight395.55 g/mol
Exact Mass395.03
IUPAC Name2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate
SMILESCCCSSCCO[N+](=O)[O-].NCCSSCCO[N+](=O)[O-]
InChIInChI=1S/C5H11NO3S2.C4H10N2O3S2/c1-2-4-10-11-5-3-9-6(7)8;5-1-3-10-11-4-2-9-6(7)8/h2-5H2,1H3;1-5H2
InChIKeyNOLDSEVKYNJQJY-UHFFFAOYSA-N
XLogP2.52
TPSA130.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

S-(2-nitrooxyethyl) ethanethioate
CID 10654595
2-(2-nitrooxyethylsulfanyl)ethyl hexanoate
CID 143381481
2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate
CID 58608028
3-aminopropyl nitrate;nitric acid
CID 22014591
2-aminoethanol;2-nitrooxyethylazanium;nitrate
CID 160840712
2-(2-amino-2-oxoethyl)sulfanylethyl nitrate
CID 143690826
1-(nitrodisulfanyl)propane
CID 174837058
phosphane;tetradecyl nitrate
CID 174825024
2-(2-aminoethyldisulfanyl)ethanamine
CID 2915
methoxy-(2-nitrooxyethoxy)-oxoazanium
CID 90990093
oxomolybdenum;1-(propyldisulfanyl)propane
CID 174771209
ethane-1,2-diamine dinitrate
CID 3015097

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate?
The IUPAC name of 2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate (CID 90721411) is 2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate.
What is the SMILES notation for 2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate?
The canonical SMILES for 2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate is CCCSSCCO[N+](=O)[O-].NCCSSCCO[N+](=O)[O-].
What is the InChIKey of 2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate?
The InChIKey is NOLDSEVKYNJQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S2.C4H10N2O3S2/c1-2-4-10-11-5-3-9-6(7)8;5-1-3-10-11-4-2-9-6(7)8/h2-5H2,1H3;1-5H2.
What are the key properties of 2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate?
2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate has a molecular weight of 395.55 g/mol, XLogP of 2.52, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyldisulfanyl)ethyl nitrate;2-(propyldisulfanyl)ethyl nitrate is sourced from PubChem (CID 90721411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).