methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate

C23H45F3N2O5S — CID 167616549

IUPACmethane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate
SMILESC.CCCCCCCC/C=C\CCCCCCCC(=O)NS(=O)(=O)CC[NH3+].O=C([O-])C(F)(F)F
InChIInChI=1S/C20H40N2O3S.C2HF3O2.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-26(24,25)19-18-21;3-2(4,5)1(6)7;/h9-10H,2-8,11-19,21H2,1H3,(H,22,23);(H,6,7);1H4/b10-9-;;
InChIKeyGIBCJILOARCFPH-XXAVUKJNSA-N
MW518.68 g/mol
LogP3.65
Rot. Bonds18

About methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate

methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate (PubChem CID 167616549) has the molecular formula C23H45F3N2O5S and a molecular weight of 518.68 g/mol. Its IUPAC name is methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate
PubChem CID167616549
Molecular FormulaC23H45F3N2O5S
Molecular Weight518.68 g/mol
Exact Mass518.30
IUPAC Namemethane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate
SMILESC.CCCCCCCC/C=C\CCCCCCCC(=O)NS(=O)(=O)CC[NH3+].O=C([O-])C(F)(F)F
InChIInChI=1S/C20H40N2O3S.C2HF3O2.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-26(24,25)19-18-21;3-2(4,5)1(6)7;/h9-10H,2-8,11-19,21H2,1H3,(H,22,23);(H,6,7);1H4/b10-9-;;
InChIKeyGIBCJILOARCFPH-XXAVUKJNSA-N
XLogP3.65
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butylsulfonylhexadecanamide
CID 58954596
N-pentylsulfonylundecanamide
CID 87719410
disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate
CID 172998046
(Z)-octadec-9-enoate;octylazanium
CID 135289707
N-(4-oxobutylsulfonyl)hexadecanamide
CID 57454992
(9E,12E,15Z)-N-(trifluoromethylsulfonyl)octadeca-9,12,15-trienamide
CID 155170688
lithium (Z)-octadec-9-enoate
CID 23673654
molybdenum(4+);tetrakis((Z)-octadec-11-enoate)
CID 175691610
(E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate
CID 155621297
(E)-triacont-15-enoate
CID 59800253
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763

Frequently Asked Questions

What is the IUPAC name of methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate (CID 167616549) is methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate is C.CCCCCCCC/C=C\CCCCCCCC(=O)NS(=O)(=O)CC[NH3+].O=C([O-])C(F)(F)F.
What is the InChIKey of methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate?
The InChIKey is GIBCJILOARCFPH-XXAVUKJNSA-N. The full InChI is InChI=1S/C20H40N2O3S.C2HF3O2.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-26(24,25)19-18-21;3-2(4,5)1(6)7;/h9-10H,2-8,11-19,21H2,1H3,(H,22,23);(H,6,7);1H4/b10-9-;;.
What are the key properties of methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate?
methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate has a molecular weight of 518.68 g/mol, XLogP of 3.65, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 167616549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).