1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium

C20H27N2+ — CID 118248907

IUPAC1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium
SMILESCc1ccc(C[N+]2(C)CCN(c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C20H27N2/c1-17-4-8-19(9-5-17)16-22(3)14-12-21(13-15-22)20-10-6-18(2)7-11-20/h4-11H,12-16H2,1-3H3/q+1
InChIKeyWCYGUSFAYCLELR-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.77
Rot. Bonds3

About 1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium

1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium (PubChem CID 118248907) has the molecular formula C20H27N2+ and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium
PubChem CID118248907
Molecular FormulaC20H27N2+
Molecular Weight295.45 g/mol
Exact Mass295.22
IUPAC Name1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium
SMILESCc1ccc(C[N+]2(C)CCN(c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C20H27N2/c1-17-4-8-19(9-5-17)16-22(3)14-12-21(13-15-22)20-10-6-18(2)7-11-20/h4-11H,12-16H2,1-3H3/q+1
InChIKeyWCYGUSFAYCLELR-UHFFFAOYSA-N
XLogP3.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(4-methylphenyl)-1-propylpiperazin-1-ium
CID 144727162
1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium
CID 59343298
8-(4-methylphenyl)-8-aza-5-azoniaspiro[4.5]decane
CID 152824720
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane
CID 139094644
4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol
CID 129256912
1-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 1375687
1,3-bis(4-methylphenyl)-1,3-diazinane
CID 22020050
2-methyl-7-(4-methylphenyl)-2,7-diazaspiro[3.5]nonane
CID 163257013
4-(4,4-dimethylpiperazin-4-ium-1-yl)aniline
CID 18436406

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium?
The IUPAC name of 1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium (CID 118248907) is 1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium is Cc1ccc(C[N+]2(C)CCN(c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium?
The InChIKey is WCYGUSFAYCLELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2/c1-17-4-8-19(9-5-17)16-22(3)14-12-21(13-15-22)20-10-6-18(2)7-11-20/h4-11H,12-16H2,1-3H3/q+1.
What are the key properties of 1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium?
1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium has a molecular weight of 295.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]piperazin-1-ium is sourced from PubChem (CID 118248907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).