2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate

C29H24F4N2O2 — CID 162450250

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate
SMILESCC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(F)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCC3)cc21
InChIInChI=1S/C29H24F4N2O2/c1-29(2)19-13-15(34-9-3-10-34)5-7-17(19)21(18-8-6-16(14-20(18)29)35-11-4-12-35)22-23(28(36)37)25(31)27(33)26(32)24(22)30/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyONLFNHZTCIGZKT-UHFFFAOYSA-N
MW508.52 g/mol
LogP4.26
Rot. Bonds3

About 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate (PubChem CID 162450250) has the molecular formula C29H24F4N2O2 and a molecular weight of 508.52 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate
PubChem CID162450250
Molecular FormulaC29H24F4N2O2
Molecular Weight508.52 g/mol
Exact Mass508.18
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate
SMILESCC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(F)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCC3)cc21
InChIInChI=1S/C29H24F4N2O2/c1-29(2)19-13-15(34-9-3-10-34)5-7-17(19)21(18-8-6-16(14-20(18)29)35-11-4-12-35)22-23(28(36)37)25(31)27(33)26(32)24(22)30/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyONLFNHZTCIGZKT-UHFFFAOYSA-N
XLogP4.26
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate (CID 162450250) is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate is CC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(F)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCC3)cc21.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate?
The InChIKey is ONLFNHZTCIGZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N2O2/c1-29(2)19-13-15(34-9-3-10-34)5-7-17(19)21(18-8-6-16(14-20(18)29)35-11-4-12-35)22-23(28(36)37)25(31)27(33)26(32)24(22)30/h5-8,13-14H,3-4,9-12H2,1-2H3.
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate?
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate has a molecular weight of 508.52 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate is sourced from PubChem (CID 162450250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).