7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]

C26H26F2NO2+ — CID 90936620

IUPAC7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]
SMILESCCC1(CC)c2cc(F)cc(F)c2-c2ccc3ccccc3[n+]2C12OC(C)=CC(C)O2
InChIInChI=1S/C26H26F2NO2/c1-5-25(6-2)20-14-19(27)15-21(28)24(20)23-12-11-18-9-7-8-10-22(18)29(23)26(25)30-16(3)13-17(4)31-26/h7-16H,5-6H2,1-4H3/q+1
InChIKeyJLEOQOLIQWXKMG-UHFFFAOYSA-N
MW422.50 g/mol
LogP6.09
Rot. Bonds2

About 7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]

7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium] (PubChem CID 90936620) has the molecular formula C26H26F2NO2+ and a molecular weight of 422.50 g/mol. Its IUPAC name is 7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium].

Molecular Properties

Compound Name7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]
PubChem CID90936620
Molecular FormulaC26H26F2NO2+
Molecular Weight422.50 g/mol
Exact Mass422.19
IUPAC Name7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]
SMILESCCC1(CC)c2cc(F)cc(F)c2-c2ccc3ccccc3[n+]2C12OC(C)=CC(C)O2
InChIInChI=1S/C26H26F2NO2/c1-5-25(6-2)20-14-19(27)15-21(28)24(20)23-12-11-18-9-7-8-10-22(18)29(23)26(25)30-16(3)13-17(4)31-26/h7-16H,5-6H2,1-4H3/q+1
InChIKeyJLEOQOLIQWXKMG-UHFFFAOYSA-N
XLogP6.09
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]?
The IUPAC name of 7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium] (CID 90936620) is 7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium].
What is the SMILES notation for 7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]?
The canonical SMILES for 7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium] is CCC1(CC)c2cc(F)cc(F)c2-c2ccc3ccccc3[n+]2C12OC(C)=CC(C)O2.
What is the InChIKey of 7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]?
The InChIKey is JLEOQOLIQWXKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2NO2/c1-5-25(6-2)20-14-19(27)15-21(28)24(20)23-12-11-18-9-7-8-10-22(18)29(23)26(25)30-16(3)13-17(4)31-26/h7-16H,5-6H2,1-4H3/q+1.
What are the key properties of 7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]?
7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium] has a molecular weight of 422.50 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7',7'-diethyl-9',11'-difluoro-4,6-dimethylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium] is sourced from PubChem (CID 90936620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).