2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile

C19H24N4+2 — CID 2006243

IUPAC2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CC[NH+](Cc3ccccc3)CC2)[nH+]1
InChIInChI=1S/C19H22N4/c1-15-12-16(2)21-19(18(15)13-20)23-10-8-22(9-11-23)14-17-6-4-3-5-7-17/h3-7,12H,8-11,14H2,1-2H3/p+2
InChIKeyULOBBDPUQZSUTI-UHFFFAOYSA-P
MW308.43 g/mol
LogP0.89
Rot. Bonds3

About 2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile

2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile (PubChem CID 2006243) has the molecular formula C19H24N4+2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile
PubChem CID2006243
Molecular FormulaC19H24N4+2
Molecular Weight308.43 g/mol
Exact Mass308.20
IUPAC Name2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CC[NH+](Cc3ccccc3)CC2)[nH+]1
InChIInChI=1S/C19H22N4/c1-15-12-16(2)21-19(18(15)13-20)23-10-8-22(9-11-23)14-17-6-4-3-5-7-17/h3-7,12H,8-11,14H2,1-2H3/p+2
InChIKeyULOBBDPUQZSUTI-UHFFFAOYSA-P
XLogP0.89
TPSA45.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile (CID 2006243) is 2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CC[NH+](Cc3ccccc3)CC2)[nH+]1.
What is the InChIKey of 2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile?
The InChIKey is ULOBBDPUQZSUTI-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H22N4/c1-15-12-16(2)21-19(18(15)13-20)23-10-8-22(9-11-23)14-17-6-4-3-5-7-17/h3-7,12H,8-11,14H2,1-2H3/p+2.
What are the key properties of 2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile?
2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile has a molecular weight of 308.43 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 2006243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).