bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide

C31H48I6N3O17- — CID 159706413

IUPACbis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide
SMILESC.CCCCCC(=O)OCCO.CCCCCC(=O)OCCOC(=O)ON1C(=O)CCC1=O.I.II.I[I-]I.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H19NO7.C9H8N2O7.C8H16O3.CH4.I3.I2.HI/c1-2-3-4-5-12(17)19-8-9-20-13(18)21-14-10(15)6-7-11(14)16;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;1-2-3-4-5-8(10)11-7-6-9;;1-3-2;1-2;/h2-9H2,1H3;1-4H2;9H,2-7H2,1H3;1H4;;;1H/q;;;;-1;;
InChIKeyGVDQESJQHPTPGX-UHFFFAOYSA-N
MW1496.15 g/mol
LogP3.50
Rot. Bonds16

About bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide

bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide (PubChem CID 159706413) has the molecular formula C31H48I6N3O17- and a molecular weight of 1496.15 g/mol. Its IUPAC name is bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Namebis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide
PubChem CID159706413
Molecular FormulaC31H48I6N3O17-
Molecular Weight1496.15 g/mol
Exact Mass1495.73
IUPAC Namebis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide
SMILESC.CCCCCC(=O)OCCO.CCCCCC(=O)OCCOC(=O)ON1C(=O)CCC1=O.I.II.I[I-]I.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H19NO7.C9H8N2O7.C8H16O3.CH4.I3.I2.HI/c1-2-3-4-5-12(17)19-8-9-20-13(18)21-14-10(15)6-7-11(14)16;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;1-2-3-4-5-8(10)11-7-6-9;;1-3-2;1-2;/h2-9H2,1H3;1-4H2;9H,2-7H2,1H3;1H4;;;1H/q;;;;-1;;
InChIKeyGVDQESJQHPTPGX-UHFFFAOYSA-N
XLogP3.50
TPSA256.03 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001496.15
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-(2-methoxyethoxy)ethyl carbonate;methane;2-(2-methoxyethoxy)ethanol;molecular iodine;triiodide;hydroiodide
CID 158016260
2-[2-(2,6-dioxopiperidin-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate
CID 143261786
10-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) decanedioate
CID 174881111
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
(2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate
CID 87411738
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-propyl pentanedioate
CID 88545010
(2,5-dioxopyrrolidin-1-yl) 3-dodecoxypropyl carbonate
CID 175366998
1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate
CID 87744435
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
ethene;2-hydroxyethyl hexadecanoate
CID 87221064

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide?
The IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide (CID 159706413) is bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide is C.CCCCCC(=O)OCCO.CCCCCC(=O)OCCOC(=O)ON1C(=O)CCC1=O.I.II.I[I-]I.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide?
The InChIKey is GVDQESJQHPTPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO7.C9H8N2O7.C8H16O3.CH4.I3.I2.HI/c1-2-3-4-5-12(17)19-8-9-20-13(18)21-14-10(15)6-7-11(14)16;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;1-2-3-4-5-8(10)11-7-6-9;;1-3-2;1-2;/h2-9H2,1H3;1-4H2;9H,2-7H2,1H3;1H4;;;1H/q;;;;-1;;.
What are the key properties of bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide?
bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide has a molecular weight of 1496.15 g/mol, XLogP of 3.50, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 159706413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).