N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate

C20H11F10N3O3 — CID 167617746

IUPACN-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate
SMILES[O-]C(=N[n+]1ccncc1)c1ccc2cc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)ccc2c1
InChIInChI=1S/C20H11F10N3O3/c21-16(36-20(29,30)18(24,25)19(26,27)28)17(22,23)35-14-4-3-11-9-13(2-1-12(11)10-14)15(34)32-33-7-5-31-6-8-33/h1-10,16H
InChIKeyLZLLHAXNZXMIBM-UHFFFAOYSA-N
MW531.31 g/mol
LogP4.17
Rot. Bonds8

About N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate

N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate (PubChem CID 167617746) has the molecular formula C20H11F10N3O3 and a molecular weight of 531.31 g/mol. Its IUPAC name is N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate.

Molecular Properties

Compound NameN-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate
PubChem CID167617746
Molecular FormulaC20H11F10N3O3
Molecular Weight531.31 g/mol
Exact Mass531.06
IUPAC NameN-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate
SMILES[O-]C(=N[n+]1ccncc1)c1ccc2cc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)ccc2c1
InChIInChI=1S/C20H11F10N3O3/c21-16(36-20(29,30)18(24,25)19(26,27)28)17(22,23)35-14-4-3-11-9-13(2-1-12(11)10-14)15(34)32-33-7-5-31-6-8-33/h1-10,16H
InChIKeyLZLLHAXNZXMIBM-UHFFFAOYSA-N
XLogP4.17
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate?
The IUPAC name of N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate (CID 167617746) is N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate.
What is the SMILES notation for N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate?
The canonical SMILES for N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate is [O-]C(=N[n+]1ccncc1)c1ccc2cc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)ccc2c1.
What is the InChIKey of N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate?
The InChIKey is LZLLHAXNZXMIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F10N3O3/c21-16(36-20(29,30)18(24,25)19(26,27)28)17(22,23)35-14-4-3-11-9-13(2-1-12(11)10-14)15(34)32-33-7-5-31-6-8-33/h1-10,16H.
What are the key properties of N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate?
N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate has a molecular weight of 531.31 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate is sourced from PubChem (CID 167617746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).