2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid

C30H30NO2+ — CID 134235511

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid
SMILESCC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)O)c2ccc(C3CCC3)cc21
InChIInChI=1S/C30H29NO2/c1-30(2)26-17-20(19-7-5-8-19)11-13-24(26)28(22-9-3-4-10-23(22)29(32)33)25-14-12-21(18-27(25)30)31-15-6-16-31/h3-4,9-14,17-19H,5-8,15-16H2,1-2H3/p+1
InChIKeyYUVLJMOTGOVMOU-UHFFFAOYSA-O
MW436.58 g/mol
LogP6.10
Rot. Bonds3

About 2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid

2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid (PubChem CID 134235511) has the molecular formula C30H30NO2+ and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid
PubChem CID134235511
Molecular FormulaC30H30NO2+
Molecular Weight436.58 g/mol
Exact Mass436.23
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid
SMILESCC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)O)c2ccc(C3CCC3)cc21
InChIInChI=1S/C30H29NO2/c1-30(2)26-17-20(19-7-5-8-19)11-13-24(26)28(22-9-3-4-10-23(22)29(32)33)25-14-12-21(18-27(25)30)31-15-6-16-31/h3-4,9-14,17-19H,5-8,15-16H2,1-2H3/p+1
InChIKeyYUVLJMOTGOVMOU-UHFFFAOYSA-O
XLogP6.10
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid (CID 134235511) is 2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid is CC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)O)c2ccc(C3CCC3)cc21.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid?
The InChIKey is YUVLJMOTGOVMOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29NO2/c1-30(2)26-17-20(19-7-5-8-19)11-13-24(26)28(22-9-3-4-10-23(22)29(32)33)25-14-12-21(18-27(25)30)31-15-6-16-31/h3-4,9-14,17-19H,5-8,15-16H2,1-2H3/p+1.
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid?
2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid has a molecular weight of 436.58 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid is sourced from PubChem (CID 134235511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).