5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile

C13H19BrN4+2 — CID 6986785

IUPAC5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile
SMILESCc1[nH+]c(N2CC[NH+](C)CC2)c(C#N)c(C)c1Br
InChIInChI=1S/C13H17BrN4/c1-9-11(8-15)13(16-10(2)12(9)14)18-6-4-17(3)5-7-18/h4-7H2,1-3H3/p+2
InChIKeyMLNRAFKJLBBHBP-UHFFFAOYSA-P
MW311.23 g/mol
LogP0.09
Rot. Bonds1

About 5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile

5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile (PubChem CID 6986785) has the molecular formula C13H19BrN4+2 and a molecular weight of 311.23 g/mol. Its IUPAC name is 5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile
PubChem CID6986785
Molecular FormulaC13H19BrN4+2
Molecular Weight311.23 g/mol
Exact Mass310.08
IUPAC Name5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile
SMILESCc1[nH+]c(N2CC[NH+](C)CC2)c(C#N)c(C)c1Br
InChIInChI=1S/C13H17BrN4/c1-9-11(8-15)13(16-10(2)12(9)14)18-6-4-17(3)5-7-18/h4-7H2,1-3H3/p+2
InChIKeyMLNRAFKJLBBHBP-UHFFFAOYSA-P
XLogP0.09
TPSA45.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile?
The IUPAC name of 5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile (CID 6986785) is 5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile is Cc1[nH+]c(N2CC[NH+](C)CC2)c(C#N)c(C)c1Br.
What is the InChIKey of 5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile?
The InChIKey is MLNRAFKJLBBHBP-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H17BrN4/c1-9-11(8-15)13(16-10(2)12(9)14)18-6-4-17(3)5-7-18/h4-7H2,1-3H3/p+2.
What are the key properties of 5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile?
5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile has a molecular weight of 311.23 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 6986785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).