4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile

C20H25N4+ — CID 11903495

IUPAC4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile
SMILESCc1cccc(N2CCN(c3[nH+]c(C)cc(C)c3C#N)C[C@@H]2C)c1
InChIInChI=1S/C20H24N4/c1-14-6-5-7-18(10-14)24-9-8-23(13-17(24)4)20-19(12-21)15(2)11-16(3)22-20/h5-7,10-11,17H,8-9,13H2,1-4H3/p+1/t17-/m0/s1
InChIKeyXEHCNLUYVHHNQK-KRWDZBQOSA-O
MW321.45 g/mol
LogP3.01
Rot. Bonds2

About 4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile

4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile (PubChem CID 11903495) has the molecular formula C20H25N4+ and a molecular weight of 321.45 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile
PubChem CID11903495
Molecular FormulaC20H25N4+
Molecular Weight321.45 g/mol
Exact Mass321.21
IUPAC Name4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile
SMILESCc1cccc(N2CCN(c3[nH+]c(C)cc(C)c3C#N)C[C@@H]2C)c1
InChIInChI=1S/C20H24N4/c1-14-6-5-7-18(10-14)24-9-8-23(13-17(24)4)20-19(12-21)15(2)11-16(3)22-20/h5-7,10-11,17H,8-9,13H2,1-4H3/p+1/t17-/m0/s1
InChIKeyXEHCNLUYVHHNQK-KRWDZBQOSA-O
XLogP3.01
TPSA44.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile with MolForge

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Related Compounds

3-chloro-6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridazine
CID 15124627
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile
CID 2006243
(1S,5R)-2-methyl-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane
CID 142421916
1-(3,5-dimethylpyrazol-1-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]phthalazine
CID 22433550
4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
N-(5-chloro-2-methylphenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 3330309
2,4-dimethyl-1-[3-(4-methylpiperazin-1-yl)phenyl]piperazine
CID 175508761
2-(1-benzothiophen-3-yl)-6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazine
CID 6482920
5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 98747638
3-(2,5-dimethoxyphenyl)-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1,2,4-oxadiazole
CID 98472380
1-(4-methoxyphenyl)-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 11896077

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile (CID 11903495) is 4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile is Cc1cccc(N2CCN(c3[nH+]c(C)cc(C)c3C#N)C[C@@H]2C)c1.
What is the InChIKey of 4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile?
The InChIKey is XEHCNLUYVHHNQK-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H24N4/c1-14-6-5-7-18(10-14)24-9-8-23(13-17(24)4)20-19(12-21)15(2)11-16(3)22-20/h5-7,10-11,17H,8-9,13H2,1-4H3/p+1/t17-/m0/s1.
What are the key properties of 4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile?
4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile has a molecular weight of 321.45 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 11903495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).