1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium

C20H27N2+ — CID 3030341

IUPAC1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium
SMILESCc1cccc(C(c2ccccc2)N2CC[N+](C)(C)CC2)c1
InChIInChI=1S/C20H27N2/c1-17-8-7-11-19(16-17)20(18-9-5-4-6-10-18)21-12-14-22(2,3)15-13-21/h4-11,16,20H,12-15H2,1-3H3/q+1
InChIKeyHMPHHTIFLAJIOR-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.48
Rot. Bonds3

About 1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium

1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium (PubChem CID 3030341) has the molecular formula C20H27N2+ and a molecular weight of 295.45 g/mol. Its IUPAC name is 1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium
PubChem CID3030341
Molecular FormulaC20H27N2+
Molecular Weight295.45 g/mol
Exact Mass295.22
IUPAC Name1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium
SMILESCc1cccc(C(c2ccccc2)N2CC[N+](C)(C)CC2)c1
InChIInChI=1S/C20H27N2/c1-17-8-7-11-19(16-17)20(18-9-5-4-6-10-18)21-12-14-22(2,3)15-13-21/h4-11,16,20H,12-15H2,1-3H3/q+1
InChIKeyHMPHHTIFLAJIOR-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide
CID 3030334
1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605
4-[(S)-(3-methylphenyl)-phenylmethyl]morpholine
CID 71608225
4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide
CID 3030230
1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide
CID 11099608
1-[(3-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3765974
1-benzhydryl-4-methylpiperazine
CID 6726
4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide
CID 3030300
1-benzhydryl-4-propan-2-ylpiperazine;2-methylpropane
CID 164924895
1-[(R)-(3-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 92754603
1-[(3-chlorophenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4254480
1-[(3-methylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3986732

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium?
The IUPAC name of 1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium (CID 3030341) is 1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium.
What is the SMILES notation for 1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium?
The canonical SMILES for 1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium is Cc1cccc(C(c2ccccc2)N2CC[N+](C)(C)CC2)c1.
What is the InChIKey of 1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium?
The InChIKey is HMPHHTIFLAJIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2/c1-17-8-7-11-19(16-17)20(18-9-5-4-6-10-18)21-12-14-22(2,3)15-13-21/h4-11,16,20H,12-15H2,1-3H3/q+1.
What are the key properties of 1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium?
1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium has a molecular weight of 295.45 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium is sourced from PubChem (CID 3030341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).