2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium

C94H104F12N12+6 — CID 160964162

IUPAC2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium
SMILESCCc1c(C)nc2c(C)c(F)c(C)c(F)c2[n+]1C.CCc1c(C)nc2c(C)c3ccccc3c(C)c2[n+]1C.CCc1c2c(F)c(C)c(F)c(C)c2c(C(F)(F)F)n[n+]1C.CCc1c2c(F)c(C)c(F)c(C)c2nc[n+]1C.CCc1c2cc3cc(C)ccc3c(C)c2c(C(F)(F)F)n[n+]1C.CCc1c2cc3cc(C)ccc3c(C)c2nc[n+]1C
InChIInChI=1S/C18H18F3N2.C18H21N2.C17H19N2.C14H14F5N2.C14H17F2N2.C13H15F2N2/c1-5-15-14-9-12-8-10(2)6-7-13(12)11(3)16(14)17(18(19,20)21)22-23(15)4;1-6-16-13(4)19-17-11(2)14-9-7-8-10-15(14)12(3)18(17)20(16)5;1-5-16-15-9-13-8-11(2)6-7-14(13)12(3)17(15)18-10-19(16)4;1-5-8-10-9(6(2)11(15)7(3)12(10)16)13(14(17,18)19)20-21(8)4;1-6-10-9(4)17-13-8(3)11(15)7(2)12(16)14(13)18(10)5;1-5-9-10-12(15)7(2)11(14)8(3)13(10)16-6-17(9)4/h6-9H,5H2,1-4H3;7-10H,6H2,1-5H3;6-10H,5H2,1-4H3;5H2,1-4H3;6H2,1-5H3;6H,5H2,1-4H3/q6*+1
InChIKeyDIFYPJVEPKKUCM-UHFFFAOYSA-N
MW1629.93 g/mol
LogP20.38
Rot. Bonds6

About 2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium

2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium (PubChem CID 160964162) has the molecular formula C94H104F12N12+6 and a molecular weight of 1629.93 g/mol. Its IUPAC name is 2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium.

Molecular Properties

Compound Name2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium
PubChem CID160964162
Molecular FormulaC94H104F12N12+6
Molecular Weight1629.93 g/mol
Exact Mass1628.83
IUPAC Name2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium
SMILESCCc1c(C)nc2c(C)c(F)c(C)c(F)c2[n+]1C.CCc1c(C)nc2c(C)c3ccccc3c(C)c2[n+]1C.CCc1c2c(F)c(C)c(F)c(C)c2c(C(F)(F)F)n[n+]1C.CCc1c2c(F)c(C)c(F)c(C)c2nc[n+]1C.CCc1c2cc3cc(C)ccc3c(C)c2c(C(F)(F)F)n[n+]1C.CCc1c2cc3cc(C)ccc3c(C)c2nc[n+]1C
InChIInChI=1S/C18H18F3N2.C18H21N2.C17H19N2.C14H14F5N2.C14H17F2N2.C13H15F2N2/c1-5-15-14-9-12-8-10(2)6-7-13(12)11(3)16(14)17(18(19,20)21)22-23(15)4;1-6-16-13(4)19-17-11(2)14-9-7-8-10-15(14)12(3)18(17)20(16)5;1-5-16-15-9-13-8-11(2)6-7-14(13)12(3)17(15)18-10-19(16)4;1-5-8-10-9(6(2)11(15)7(3)12(10)16)13(14(17,18)19)20-21(8)4;1-6-10-9(4)17-13-8(3)11(15)7(2)12(16)14(13)18(10)5;1-5-9-10-12(15)7(2)11(14)8(3)13(10)16-6-17(9)4/h6-9H,5H2,1-4H3;7-10H,6H2,1-5H3;6-10H,5H2,1-4H3;5H2,1-4H3;6H2,1-5H3;6H,5H2,1-4H3/q6*+1
InChIKeyDIFYPJVEPKKUCM-UHFFFAOYSA-N
XLogP20.38
TPSA100.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001629.93
LogP ≤ 520.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium?
The IUPAC name of 2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium (CID 160964162) is 2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium.
What is the SMILES notation for 2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium?
The canonical SMILES for 2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium is CCc1c(C)nc2c(C)c(F)c(C)c(F)c2[n+]1C.CCc1c(C)nc2c(C)c3ccccc3c(C)c2[n+]1C.CCc1c2c(F)c(C)c(F)c(C)c2c(C(F)(F)F)n[n+]1C.CCc1c2c(F)c(C)c(F)c(C)c2nc[n+]1C.CCc1c2cc3cc(C)ccc3c(C)c2c(C(F)(F)F)n[n+]1C.CCc1c2cc3cc(C)ccc3c(C)c2nc[n+]1C.
What is the InChIKey of 2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium?
The InChIKey is DIFYPJVEPKKUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N2.C18H21N2.C17H19N2.C14H14F5N2.C14H17F2N2.C13H15F2N2/c1-5-15-14-9-12-8-10(2)6-7-13(12)11(3)16(14)17(18(19,20)21)22-23(15)4;1-6-16-13(4)19-17-11(2)14-9-7-8-10-15(14)12(3)18(17)20(16)5;1-5-16-15-9-13-8-11(2)6-7-14(13)12(3)17(15)18-10-19(16)4;1-5-8-10-9(6(2)11(15)7(3)12(10)16)13(14(17,18)19)20-21(8)4;1-6-10-9(4)17-13-8(3)11(15)7(2)12(16)14(13)18(10)5;1-5-9-10-12(15)7(2)11(14)8(3)13(10)16-6-17(9)4/h6-9H,5H2,1-4H3;7-10H,6H2,1-5H3;6-10H,5H2,1-4H3;5H2,1-4H3;6H2,1-5H3;6H,5H2,1-4H3/q6*+1.
What are the key properties of 2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium?
2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium has a molecular weight of 1629.93 g/mol, XLogP of 20.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6,8-difluoro-1,3,5,7-tetramethylquinoxalin-1-ium;4-ethyl-5,7-difluoro-3,6,8-trimethylquinazolin-3-ium;1-ethyl-6,8-difluoro-2,5,7-trimethyl-4-(trifluoromethyl)phthalazin-2-ium;3-ethyl-2,4,5,10-tetramethylbenzo[g]quinoxalin-4-ium;4-ethyl-3,7,10-trimethylbenzo[g]quinazolin-3-ium;4-ethyl-3,7,10-trimethyl-1-(trifluoromethyl)benzo[g]phthalazin-3-ium is sourced from PubChem (CID 160964162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).