2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate

C16H24N2O6S2 — CID 102220005

IUPAC2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCC1(C(=O)OCCSSCCOC(=O)C2(C)CCC=[N+]2[O-])CCC=[N+]1[O-]
InChIInChI=1S/C16H24N2O6S2/c1-15(5-3-7-17(15)21)13(19)23-9-11-25-26-12-10-24-14(20)16(2)6-4-8-18(16)22/h7-8H,3-6,9-12H2,1-2H3
InChIKeySOXFKHMBFWSPEV-UHFFFAOYSA-N
MW404.51 g/mol
LogP1.72
Rot. Bonds9

About 2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate

2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate (PubChem CID 102220005) has the molecular formula C16H24N2O6S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Name2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
PubChem CID102220005
Molecular FormulaC16H24N2O6S2
Molecular Weight404.51 g/mol
Exact Mass404.11
IUPAC Name2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCC1(C(=O)OCCSSCCOC(=O)C2(C)CCC=[N+]2[O-])CCC=[N+]1[O-]
InChIInChI=1S/C16H24N2O6S2/c1-15(5-3-7-17(15)21)13(19)23-9-11-25-26-12-10-24-14(20)16(2)6-4-8-18(16)22/h7-8H,3-6,9-12H2,1-2H3
InChIKeySOXFKHMBFWSPEV-UHFFFAOYSA-N
XLogP1.72
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate with MolForge

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Related Compounds

CID 162327272
CID 162327272
propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 101413403
2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 101156574
2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 5232085
2-(2-carbamoyloxyethyldisulfanyl)ethyl acetate
CID 153365788
2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate
CID 158543968
2-hydroxyethyl 1-methylcyclohex-3-ene-1-carboxylate
CID 13215604
2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate
CID 11689715
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617
5,5-dimethylcyclohexene-1-carboxylate
CID 20569392
2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate
CID 58493606
2-hydroxyethyl 1-methylcyclohexane-1-carboxylate
CID 165353506

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The IUPAC name of 2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate (CID 102220005) is 2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate.
What is the SMILES notation for 2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The canonical SMILES for 2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate is CC1(C(=O)OCCSSCCOC(=O)C2(C)CCC=[N+]2[O-])CCC=[N+]1[O-].
What is the InChIKey of 2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The InChIKey is SOXFKHMBFWSPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S2/c1-15(5-3-7-17(15)21)13(19)23-9-11-25-26-12-10-24-14(20)16(2)6-4-8-18(16)22/h7-8H,3-6,9-12H2,1-2H3.
What are the key properties of 2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 1.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 102220005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).