1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide

C16H22Br2N2O — CID 175051220

IUPAC1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide
SMILESBr.Br.CCCCC(=O)N1C=CC=CC1=C1C=CC=CN1C
InChIInChI=1S/C16H20N2O.2BrH/c1-3-4-11-16(19)18-13-8-6-10-15(18)14-9-5-7-12-17(14)2;;/h5-10,12-13H,3-4,11H2,1-2H3;2*1H
InChIKeyVAROFSSNRCOAMZ-UHFFFAOYSA-N
MW418.17 g/mol
LogP4.47
Rot. Bonds3

About 1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide

1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide (PubChem CID 175051220) has the molecular formula C16H22Br2N2O and a molecular weight of 418.17 g/mol. Its IUPAC name is 1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide.

Molecular Properties

Compound Name1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide
PubChem CID175051220
Molecular FormulaC16H22Br2N2O
Molecular Weight418.17 g/mol
Exact Mass416.01
IUPAC Name1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide
SMILESBr.Br.CCCCC(=O)N1C=CC=CC1=C1C=CC=CN1C
InChIInChI=1S/C16H20N2O.2BrH/c1-3-4-11-16(19)18-13-8-6-10-15(18)14-9-5-7-12-17(14)2;;/h5-10,12-13H,3-4,11H2,1-2H3;2*1H
InChIKeyVAROFSSNRCOAMZ-UHFFFAOYSA-N
XLogP4.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide?
The IUPAC name of 1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide (CID 175051220) is 1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide.
What is the SMILES notation for 1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide?
The canonical SMILES for 1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide is Br.Br.CCCCC(=O)N1C=CC=CC1=C1C=CC=CN1C.
What is the InChIKey of 1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide?
The InChIKey is VAROFSSNRCOAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O.2BrH/c1-3-4-11-16(19)18-13-8-6-10-15(18)14-9-5-7-12-17(14)2;;/h5-10,12-13H,3-4,11H2,1-2H3;2*1H.
What are the key properties of 1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide?
1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide has a molecular weight of 418.17 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methyl-2-pyridinylidene)-1-pyridinyl]pentan-1-one;dihydrobromide is sourced from PubChem (CID 175051220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).