[2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate

C17H19N2O5S2+ — CID 129070841

IUPAC[2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate
SMILESC[n+]1ccc(SSC(C)(C)COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H19N2O5S2/c1-17(2,26-25-15-8-10-18(3)11-9-15)12-23-16(20)24-14-6-4-13(5-7-14)19(21)22/h4-11H,12H2,1-3H3/q+1
InChIKeyBQCVYLPYVDGVLD-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.15
Rot. Bonds7

About [2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate

[2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate (PubChem CID 129070841) has the molecular formula C17H19N2O5S2+ and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate
PubChem CID129070841
Molecular FormulaC17H19N2O5S2+
Molecular Weight395.48 g/mol
Exact Mass395.07
IUPAC Name[2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate
SMILESC[n+]1ccc(SSC(C)(C)COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H19N2O5S2/c1-17(2,26-25-15-8-10-18(3)11-9-15)12-23-16(20)24-14-6-4-13(5-7-14)19(21)22/h4-11H,12H2,1-3H3/q+1
InChIKeyBQCVYLPYVDGVLD-UHFFFAOYSA-N
XLogP4.15
TPSA82.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
[4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate
CID 174178879
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 172994765
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617
CID 174317395
CID 174317395

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate?
The IUPAC name of [2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate (CID 129070841) is [2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate is C[n+]1ccc(SSC(C)(C)COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate?
The InChIKey is BQCVYLPYVDGVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2O5S2/c1-17(2,26-25-15-8-10-18(3)11-9-15)12-23-16(20)24-14-6-4-13(5-7-14)19(21)22/h4-11H,12H2,1-3H3/q+1.
What are the key properties of [2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate?
[2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate has a molecular weight of 395.48 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 129070841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).