7',7'-diethyl-9',11'-difluoro-4,6-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]

C32H30F2NO2+ — CID 91257377

IUPAC7',7'-diethyl-9',11'-difluoro-4,6-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]
SMILESCCC1(CC)c2cc(F)cc(F)c2-c2cc(-c3ccccc3)c3ccccc3[n+]2C12OC(C)=CC(C)O2
InChIInChI=1S/C32H30F2NO2/c1-5-31(6-2)26-17-23(33)18-27(34)30(26)29-19-25(22-12-8-7-9-13-22)24-14-10-11-15-28(24)35(29)32(31)36-20(3)16-21(4)37-32/h7-20H,5-6H2,1-4H3/q+1
InChIKeyCOTQZZHJUKPETR-UHFFFAOYSA-N
MW498.59 g/mol
LogP7.76
Rot. Bonds3

About 7',7'-diethyl-9',11'-difluoro-4,6-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]

7',7'-diethyl-9',11'-difluoro-4,6-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium] (PubChem CID 91257377) has the molecular formula C32H30F2NO2+ and a molecular weight of 498.59 g/mol. Its IUPAC name is 7',7'-diethyl-9',11'-difluoro-4,6-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium].

Molecular Properties

Compound Name7',7'-diethyl-9',11'-difluoro-4,6-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]
PubChem CID91257377
Molecular FormulaC32H30F2NO2+
Molecular Weight498.59 g/mol
Exact Mass498.22
IUPAC Name7',7'-diethyl-9',11'-difluoro-4,6-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]
SMILESCCC1(CC)c2cc(F)cc(F)c2-c2cc(-c3ccccc3)c3ccccc3[n+]2C12OC(C)=CC(C)O2
InChIInChI=1S/C32H30F2NO2/c1-5-31(6-2)26-17-23(33)18-27(34)30(26)29-19-25(22-12-8-7-9-13-22)24-14-10-11-15-28(24)35(29)32(31)36-20(3)16-21(4)37-32/h7-20H,5-6H2,1-4H3/q+1
InChIKeyCOTQZZHJUKPETR-UHFFFAOYSA-N
XLogP7.76
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 57.76
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-dimethyl-13'-phenylspiro[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-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium] (CID 91257377) is 7',7'-diethyl-9',11'-difluoro-4,6-dimethyl-13'-phenylspiro[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-dimethyl-13'-phenylspiro[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-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium] is CCC1(CC)c2cc(F)cc(F)c2-c2cc(-c3ccccc3)c3ccccc3[n+]2C12OC(C)=CC(C)O2.
What is the InChIKey of 7',7'-diethyl-9',11'-difluoro-4,6-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]?
The InChIKey is COTQZZHJUKPETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2NO2/c1-5-31(6-2)26-17-23(33)18-27(34)30(26)29-19-25(22-12-8-7-9-13-22)24-14-10-11-15-28(24)35(29)32(31)36-20(3)16-21(4)37-32/h7-20H,5-6H2,1-4H3/q+1.
What are the key properties of 7',7'-diethyl-9',11'-difluoro-4,6-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium]?
7',7'-diethyl-9',11'-difluoro-4,6-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium] has a molecular weight of 498.59 g/mol, XLogP of 7.76, 3 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-dimethyl-13'-phenylspiro[4H-1,3-dioxine-2,6'-isoquinolino[2,1-a]quinolin-5-ium] is sourced from PubChem (CID 91257377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).