1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide

C13H21IN2 — CID 11099608

IUPAC1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide
SMILESCc1cccc(N2CC[N+](C)(C)CC2)c1.[I-]
InChIInChI=1S/C13H21N2.HI/c1-12-5-4-6-13(11-12)14-7-9-15(2,3)10-8-14;/h4-6,11H,7-10H2,1-3H3;1H/q+1;/p-1
InChIKeyGLEANDRHEIJXAS-UHFFFAOYSA-M
MW332.23 g/mol
LogP-1.10
Rot. Bonds1

About 1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide

1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide (PubChem CID 11099608) has the molecular formula C13H21IN2 and a molecular weight of 332.23 g/mol. Its IUPAC name is 1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide.

Molecular Properties

Compound Name1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide
PubChem CID11099608
Molecular FormulaC13H21IN2
Molecular Weight332.23 g/mol
Exact Mass332.07
IUPAC Name1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide
SMILESCc1cccc(N2CC[N+](C)(C)CC2)c1.[I-]
InChIInChI=1S/C13H21N2.HI/c1-12-5-4-6-13(11-12)14-7-9-15(2,3)10-8-14;/h4-6,11H,7-10H2,1-3H3;1H/q+1;/p-1
InChIKeyGLEANDRHEIJXAS-UHFFFAOYSA-M
XLogP-1.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 5-1.10
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'}

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Related Compounds

1-(3-methylphenyl)piperidine;propane
CID 143942273
7-methyl-3-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 129223538
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862
N-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]aniline
CID 112722053
ethane;4-methyl-1-(3-methylphenyl)piperidin-4-ol
CID 145068457
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
[1-(3-methylphenyl)piperidin-4-yl]methanol
CID 117027926
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-ol
CID 55055417
1-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 110705779
1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 171998032

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide?
The IUPAC name of 1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide (CID 11099608) is 1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide.
What is the SMILES notation for 1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide?
The canonical SMILES for 1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide is Cc1cccc(N2CC[N+](C)(C)CC2)c1.[I-].
What is the InChIKey of 1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide?
The InChIKey is GLEANDRHEIJXAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2.HI/c1-12-5-4-6-13(11-12)14-7-9-15(2,3)10-8-14;/h4-6,11H,7-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide?
1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide has a molecular weight of 332.23 g/mol, XLogP of -1.10, 1 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)piperazin-1-ium iodide is sourced from PubChem (CID 11099608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).