[(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate

C15H30ClF6N2P — CID 11774439

IUPAC[(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate
SMILESCC(C)N(/C=C(\Cl)C=[N+](C(C)C)C(C)C)C(C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C15H30ClN2.F6P/c1-11(2)17(12(3)4)9-15(16)10-18(13(5)6)14(7)8;1-7(2,3,4,5)6/h9-14H,1-8H3;/q+1;-1
InChIKeyYBQRALCKSQNPIY-UHFFFAOYSA-N
MW418.83 g/mol
LogP7.47
Rot. Bonds6

About [(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate

[(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate (PubChem CID 11774439) has the molecular formula C15H30ClF6N2P and a molecular weight of 418.83 g/mol. Its IUPAC name is [(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate.

Molecular Properties

Compound Name[(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate
PubChem CID11774439
Molecular FormulaC15H30ClF6N2P
Molecular Weight418.83 g/mol
Exact Mass418.17
IUPAC Name[(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate
SMILESCC(C)N(/C=C(\Cl)C=[N+](C(C)C)C(C)C)C(C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C15H30ClN2.F6P/c1-11(2)17(12(3)4)9-15(16)10-18(13(5)6)14(7)8;1-7(2,3,4,5)6/h9-14H,1-8H3;/q+1;-1
InChIKeyYBQRALCKSQNPIY-UHFFFAOYSA-N
XLogP7.47
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.83
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate?
The IUPAC name of [(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate (CID 11774439) is [(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate.
What is the SMILES notation for [(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate?
The canonical SMILES for [(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate is CC(C)N(/C=C(\Cl)C=[N+](C(C)C)C(C)C)C(C)C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate?
The InChIKey is YBQRALCKSQNPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30ClN2.F6P/c1-11(2)17(12(3)4)9-15(16)10-18(13(5)6)14(7)8;1-7(2,3,4,5)6/h9-14H,1-8H3;/q+1;-1.
What are the key properties of [(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate?
[(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate has a molecular weight of 418.83 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate is sourced from PubChem (CID 11774439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).