sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

C41H63N2NaO11S3 — CID 163597767

IUPACsodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C=CC(=O)OCCCCCCCCCCCC.C=CC(=O)OCCOC.O=C=O.[C-]#[N+]C(C)(CC)SC(=S)c1ccccc1.[Na+]
InChIInChI=1S/C15H28O2.C12H13NS2.C7H13NO4S.C6H10O3.CO2.Na/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;1-4-12(2,13-3)15-11(14)10-8-6-5-7-9-10;1-4-6(9)8-7(2,3)5-13(10,11)12;1-3-6(7)9-5-4-8-2;2-1-3;/h4H,2-3,5-14H2,1H3;5-9H,4H2,1-2H3;4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);3H,1,4-5H2,2H3;;/q;;;;;+1/p-1
InChIKeyGUYZXMNUCGIECA-UHFFFAOYSA-M
MW879.15 g/mol
LogP5.17
Rot. Bonds23

About sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (PubChem CID 163597767) has the molecular formula C41H63N2NaO11S3 and a molecular weight of 879.15 g/mol. Its IUPAC name is sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
PubChem CID163597767
Molecular FormulaC41H63N2NaO11S3
Molecular Weight879.15 g/mol
Exact Mass878.35
IUPAC Namesodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C=CC(=O)OCCCCCCCCCCCC.C=CC(=O)OCCOC.O=C=O.[C-]#[N+]C(C)(CC)SC(=S)c1ccccc1.[Na+]
InChIInChI=1S/C15H28O2.C12H13NS2.C7H13NO4S.C6H10O3.CO2.Na/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;1-4-12(2,13-3)15-11(14)10-8-6-5-7-9-10;1-4-6(9)8-7(2,3)5-13(10,11)12;1-3-6(7)9-5-4-8-2;2-1-3;/h4H,2-3,5-14H2,1H3;5-9H,4H2,1-2H3;4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);3H,1,4-5H2,2H3;;/q;;;;;+1/p-1
InChIKeyGUYZXMNUCGIECA-UHFFFAOYSA-M
XLogP5.17
TPSA186.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.15
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate with MolForge

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Related Compounds

sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
styrene;tridecyl prop-2-enoate
CID 70120047
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
CID 59990211
CID 59990211
N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene
CID 91287712
3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate
CID 88712898
sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate
CID 159239707
docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852340
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
CID 15271536
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669

Frequently Asked Questions

What is the IUPAC name of sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (CID 163597767) is sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C=CC(=O)OCCCCCCCCCCCC.C=CC(=O)OCCOC.O=C=O.[C-]#[N+]C(C)(CC)SC(=S)c1ccccc1.[Na+].
What is the InChIKey of sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The InChIKey is GUYZXMNUCGIECA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28O2.C12H13NS2.C7H13NO4S.C6H10O3.CO2.Na/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;1-4-12(2,13-3)15-11(14)10-8-6-5-7-9-10;1-4-6(9)8-7(2,3)5-13(10,11)12;1-3-6(7)9-5-4-8-2;2-1-3;/h4H,2-3,5-14H2,1H3;5-9H,4H2,1-2H3;4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);3H,1,4-5H2,2H3;;/q;;;;;+1/p-1.
What are the key properties of sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate has a molecular weight of 879.15 g/mol, XLogP of 5.17, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbon dioxide;dodecyl prop-2-enoate;2-isocyanobutan-2-yl benzenecarbodithioate;2-methoxyethyl prop-2-enoate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 163597767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).