2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate

C20H24N2O2-2 — CID 22942777

IUPAC2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate
SMILESCC1=CC(=CC2C([O-])C(C=C3C=CN(C)C=C3)C2[O-])C=C(C)N1C
InChIInChI=1S/C20H24N2O2/c1-13-9-16(10-14(2)22(13)4)12-18-19(23)17(20(18)24)11-15-5-7-21(3)8-6-15/h5-12,17-20H,1-4H3/q-2
InChIKeyPGAQFYKWOLVOKR-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.27
Rot. Bonds2

About 2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate

2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate (PubChem CID 22942777) has the molecular formula C20H24N2O2-2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate
PubChem CID22942777
Molecular FormulaC20H24N2O2-2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate
SMILESCC1=CC(=CC2C([O-])C(C=C3C=CN(C)C=C3)C2[O-])C=C(C)N1C
InChIInChI=1S/C20H24N2O2/c1-13-9-16(10-14(2)22(13)4)12-18-19(23)17(20(18)24)11-15-5-7-21(3)8-6-15/h5-12,17-20H,1-4H3/q-2
InChIKeyPGAQFYKWOLVOKR-UHFFFAOYSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate?
The IUPAC name of 2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate (CID 22942777) is 2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate?
The canonical SMILES for 2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate is CC1=CC(=CC2C([O-])C(C=C3C=CN(C)C=C3)C2[O-])C=C(C)N1C.
What is the InChIKey of 2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate?
The InChIKey is PGAQFYKWOLVOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-13-9-16(10-14(2)22(13)4)12-18-19(23)17(20(18)24)11-15-5-7-21(3)8-6-15/h5-12,17-20H,1-4H3/q-2.
What are the key properties of 2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate?
2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate has a molecular weight of 324.42 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-pyridinylidene)methyl]-4-[(1,2,6-trimethyl-4-pyridinylidene)methyl]cyclobutane-1,3-diolate is sourced from PubChem (CID 22942777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).