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

C22H31IN2 — CID 3030334

IUPAC1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide
SMILESCC[N+]1(CC)CCN(C(c2ccccc2)c2cccc(C)c2)CC1.[I-]
InChIInChI=1S/C22H31N2.HI/c1-4-24(5-2)16-14-23(15-17-24)22(20-11-7-6-8-12-20)21-13-9-10-19(3)18-21;/h6-13,18,22H,4-5,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyWYEXMZNKLJEIFU-UHFFFAOYSA-M
MW450.41 g/mol
LogP1.26
Rot. Bonds5

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

1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide (PubChem CID 3030334) has the molecular formula C22H31IN2 and a molecular weight of 450.41 g/mol. Its IUPAC name is 1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide.

Molecular Properties

Compound Name1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide
PubChem CID3030334
Molecular FormulaC22H31IN2
Molecular Weight450.41 g/mol
Exact Mass450.15
IUPAC Name1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide
SMILESCC[N+]1(CC)CCN(C(c2ccccc2)c2cccc(C)c2)CC1.[I-]
InChIInChI=1S/C22H31N2.HI/c1-4-24(5-2)16-14-23(15-17-24)22(20-11-7-6-8-12-20)21-13-9-10-19(3)18-21;/h6-13,18,22H,4-5,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyWYEXMZNKLJEIFU-UHFFFAOYSA-M
XLogP1.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium
CID 3030341
4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide
CID 3030230
4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium
CID 3030285
1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605
4-[(S)-(3-methylphenyl)-phenylmethyl]morpholine
CID 71608225
4-[cyclohexyl(phenyl)methyl]-1,1-diethylpiperazin-1-ium
CID 24842365
1-[(3-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3765974
4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide
CID 24842355
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
1-benzhydryl-4-methylpiperazine
CID 6726
3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 15645947
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 76956506

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide?
The IUPAC name of 1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide (CID 3030334) is 1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide.
What is the SMILES notation for 1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide?
The canonical SMILES for 1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide is CC[N+]1(CC)CCN(C(c2ccccc2)c2cccc(C)c2)CC1.[I-].
What is the InChIKey of 1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide?
The InChIKey is WYEXMZNKLJEIFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H31N2.HI/c1-4-24(5-2)16-14-23(15-17-24)22(20-11-7-6-8-12-20)21-13-9-10-19(3)18-21;/h6-13,18,22H,4-5,14-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide?
1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide has a molecular weight of 450.41 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide is sourced from PubChem (CID 3030334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).