(E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate

C19H33F3NO3S- — CID 155621297

IUPAC(E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate
SMILESCCCCCCCC/C=C/CCCCCCC/C([O-])=N/S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H34F3NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(24)23-27(25,26)19(20,21)22/h9-10H,2-8,11-17H2,1H3,(H,23,24)/p-1/b10-9+
InChIKeyZCTQDJIDFLBDSG-MDZDMXLPSA-M
MW412.54 g/mol
LogP5.63
Rot. Bonds16

About (E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate

(E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate (PubChem CID 155621297) has the molecular formula C19H33F3NO3S- and a molecular weight of 412.54 g/mol. Its IUPAC name is (E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate.

Molecular Properties

Compound Name(E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate
PubChem CID155621297
Molecular FormulaC19H33F3NO3S-
Molecular Weight412.54 g/mol
Exact Mass412.21
IUPAC Name(E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate
SMILESCCCCCCCC/C=C/CCCCCCC/C([O-])=N/S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H34F3NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(24)23-27(25,26)19(20,21)22/h9-10H,2-8,11-17H2,1H3,(H,23,24)/p-1/b10-9+
InChIKeyZCTQDJIDFLBDSG-MDZDMXLPSA-M
XLogP5.63
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-(trifluoromethylsulfonyl)undecanimidate
CID 155621357
lithium (Z)-octadec-9-enoate
CID 23673654
potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
CID 101283847
CID 101282633
CID 101282633
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-triacont-15-enoate
CID 59800253
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate
CID 170847700
cobalt(2+);(Z)-octadec-9-enoate
CID 20839514
mercury(2+);bis(octadec-9-enoate)
CID 14495
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885

Frequently Asked Questions

What is the IUPAC name of (E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate?
The IUPAC name of (E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate (CID 155621297) is (E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate.
What is the SMILES notation for (E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate?
The canonical SMILES for (E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate is CCCCCCCC/C=C/CCCCCCC/C([O-])=N/S(=O)(=O)C(F)(F)F.
What is the InChIKey of (E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate?
The InChIKey is ZCTQDJIDFLBDSG-MDZDMXLPSA-M. The full InChI is InChI=1S/C19H34F3NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(24)23-27(25,26)19(20,21)22/h9-10H,2-8,11-17H2,1H3,(H,23,24)/p-1/b10-9+.
What are the key properties of (E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate?
(E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate has a molecular weight of 412.54 g/mol, XLogP of 5.63, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate is sourced from PubChem (CID 155621297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).