dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium

C17H20F3N4O3+ — CID 6996718

IUPACdimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium
SMILESC[NH+](C)CCC/N=C/C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H19F3N4O3/c1-23(2)8-4-7-21-10-13-14(25)22-16(27)24(15(13)26)12-6-3-5-11(9-12)17(18,19)20/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,22,25,27)/p+1/b21-10+
InChIKeyAQPVKDPFMTXLPJ-UFFVCSGVSA-O
MW385.37 g/mol
LogP0.51
Rot. Bonds6

About dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium

dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium (PubChem CID 6996718) has the molecular formula C17H20F3N4O3+ and a molecular weight of 385.37 g/mol. Its IUPAC name is dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium
PubChem CID6996718
Molecular FormulaC17H20F3N4O3+
Molecular Weight385.37 g/mol
Exact Mass385.15
IUPAC Namedimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium
SMILESC[NH+](C)CCC/N=C/C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H19F3N4O3/c1-23(2)8-4-7-21-10-13-14(25)22-16(27)24(15(13)26)12-6-3-5-11(9-12)17(18,19)20/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,22,25,27)/p+1/b21-10+
InChIKeyAQPVKDPFMTXLPJ-UFFVCSGVSA-O
XLogP0.51
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium?
The IUPAC name of dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium (CID 6996718) is dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium is C[NH+](C)CCC/N=C/C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium?
The InChIKey is AQPVKDPFMTXLPJ-UFFVCSGVSA-O. The full InChI is InChI=1S/C17H19F3N4O3/c1-23(2)8-4-7-21-10-13-14(25)22-16(27)24(15(13)26)12-6-3-5-11(9-12)17(18,19)20/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,22,25,27)/p+1/b21-10+.
What are the key properties of dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium?
dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium has a molecular weight of 385.37 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]propyl]azanium is sourced from PubChem (CID 6996718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).