trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide)

C125H250N14Na3O28S4+3 — CID 158060918

IUPACtrisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide)
SMILESC=CCCCCCCCC(=O)N(C)C.C=CCCCCCCCC(=O)N(CCO)CCO.C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].C=CCCCCCCCC(=O)NCCC[N+](C)(C)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH2-]CCCCCCCCC(=O)NCCC[N+](C)(C)C.[CH2-]CCCCCCCCC(=O)NCCC[N+](C)(C)C.[CH2-]CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H36N2O5S.C17H34N2O3.C17H32N2O3.2C16H34N2O.C15H30N2O2.C14H27NO3.C12H23NO.3Na.3O3S/c1-4-5-6-7-8-9-10-12-18(22)19-13-11-14-20(2,3)15-17(21)16-26(23,24)25;2*1-4-5-6-7-8-9-10-12-16(20)18-13-11-14-19(2,3)15-17(21)22;2*1-5-6-7-8-9-10-11-13-16(19)17-14-12-15-18(2,3)4;1-4-5-6-7-8-9-10-12-15(18)16-13-11-14-17(2,3)19;1-2-3-4-5-6-7-8-9-14(18)15(10-12-16)11-13-17;1-4-5-6-7-8-9-10-11-12(14)13(2)3;;;;3*1-4(2)3/h4,17,21H,1,5-16H2,2-3H3,(H-,19,22,23,24,25);1,4-15H2,2-3H3,(H,18,20)(H,21,22);4H,1,5-15H2,2-3H3,(H-,18,20,21,22);2*1,5-15H2,2-4H3,(H,17,19);4,19H,1,5-14H2,2-3H3;2,16-17H,1,3-13H2;4H,1,5-11H2,2-3H3;;;;;;/q;;;;;;;;3*+1;;;
InChIKeyPJWDBPDYSRSUBH-UHFFFAOYSA-N
MW2594.68 g/mol
LogP5.79
Rot. Bonds100

About trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide)

trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide) (PubChem CID 158060918) has the molecular formula C125H250N14Na3O28S4+3 and a molecular weight of 2594.68 g/mol. Its IUPAC name is trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide).

Molecular Properties

Compound Nametrisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide)
PubChem CID158060918
Molecular FormulaC125H250N14Na3O28S4+3
Molecular Weight2594.68 g/mol
Exact Mass2592.71
IUPAC Nametrisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide)
SMILESC=CCCCCCCCC(=O)N(C)C.C=CCCCCCCCC(=O)N(CCO)CCO.C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].C=CCCCCCCCC(=O)NCCC[N+](C)(C)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH2-]CCCCCCCCC(=O)NCCC[N+](C)(C)C.[CH2-]CCCCCCCCC(=O)NCCC[N+](C)(C)C.[CH2-]CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H36N2O5S.C17H34N2O3.C17H32N2O3.2C16H34N2O.C15H30N2O2.C14H27NO3.C12H23NO.3Na.3O3S/c1-4-5-6-7-8-9-10-12-18(22)19-13-11-14-20(2,3)15-17(21)16-26(23,24)25;2*1-4-5-6-7-8-9-10-12-16(20)18-13-11-14-19(2,3)15-17(21)22;2*1-5-6-7-8-9-10-11-13-16(19)17-14-12-15-18(2,3)4;1-4-5-6-7-8-9-10-12-15(18)16-13-11-14-17(2,3)19;1-2-3-4-5-6-7-8-9-14(18)15(10-12-16)11-13-17;1-4-5-6-7-8-9-10-11-12(14)13(2)3;;;;3*1-4(2)3/h4,17,21H,1,5-16H2,2-3H3,(H-,19,22,23,24,25);1,4-15H2,2-3H3,(H,18,20)(H,21,22);4H,1,5-15H2,2-3H3,(H-,18,20,21,22);2*1,5-15H2,2-4H3,(H,17,19);4,19H,1,5-14H2,2-3H3;2,16-17H,1,3-13H2;4H,1,5-11H2,2-3H3;;;;;;/q;;;;;;;;3*+1;;;
InChIKeyPJWDBPDYSRSUBH-UHFFFAOYSA-N
XLogP5.79
TPSA587.23 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds100
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002594.68
LogP ≤ 55.79
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide) with MolForge

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Launch Full Analysis

Related Compounds

3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium
CID 160759465
2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 162051324
disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide
CID 157074763
2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
CID 177185433
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium
CID 123614779
hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium
CID 163969534
N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate
CID 162222237
sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate
CID 53432490
sodium 2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonate
CID 23668643
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium
CID 101276538

Frequently Asked Questions

What is the IUPAC name of trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide)?
The IUPAC name of trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide) (CID 158060918) is trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide).
What is the SMILES notation for trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide)?
The canonical SMILES for trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide) is C=CCCCCCCCC(=O)N(C)C.C=CCCCCCCCC(=O)N(CCO)CCO.C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].C=CCCCCCCCC(=O)NCCC[N+](C)(C)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH2-]CCCCCCCCC(=O)NCCC[N+](C)(C)C.[CH2-]CCCCCCCCC(=O)NCCC[N+](C)(C)C.[CH2-]CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide)?
The InChIKey is PJWDBPDYSRSUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O5S.C17H34N2O3.C17H32N2O3.2C16H34N2O.C15H30N2O2.C14H27NO3.C12H23NO.3Na.3O3S/c1-4-5-6-7-8-9-10-12-18(22)19-13-11-14-20(2,3)15-17(21)16-26(23,24)25;2*1-4-5-6-7-8-9-10-12-16(20)18-13-11-14-19(2,3)15-17(21)22;2*1-5-6-7-8-9-10-11-13-16(19)17-14-12-15-18(2,3)4;1-4-5-6-7-8-9-10-12-15(18)16-13-11-14-17(2,3)19;1-2-3-4-5-6-7-8-9-14(18)15(10-12-16)11-13-17;1-4-5-6-7-8-9-10-11-12(14)13(2)3;;;;3*1-4(2)3/h4,17,21H,1,5-16H2,2-3H3,(H-,19,22,23,24,25);1,4-15H2,2-3H3,(H,18,20)(H,21,22);4H,1,5-15H2,2-3H3,(H-,18,20,21,22);2*1,5-15H2,2-4H3,(H,17,19);4,19H,1,5-14H2,2-3H3;2,16-17H,1,3-13H2;4H,1,5-11H2,2-3H3;;;;;;/q;;;;;;;;3*+1;;;.
What are the key properties of trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide)?
trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide) has a molecular weight of 2594.68 g/mol, XLogP of 5.79, 100 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide) is sourced from PubChem (CID 158060918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).