4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide

C13H21IN2O — CID 11100119

IUPAC4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide
SMILESCOc1cccc(N2CC[N+](C)(C)CC2)c1.[I-]
InChIInChI=1S/C13H21N2O.HI/c1-15(2)9-7-14(8-10-15)12-5-4-6-13(11-12)16-3;/h4-6,11H,7-10H2,1-3H3;1H/q+1;/p-1
InChIKeyABTIBRPTFDFEJS-UHFFFAOYSA-M
MW348.23 g/mol
LogP-1.40
Rot. Bonds2

About 4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide

4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide (PubChem CID 11100119) has the molecular formula C13H21IN2O and a molecular weight of 348.23 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide
PubChem CID11100119
Molecular FormulaC13H21IN2O
Molecular Weight348.23 g/mol
Exact Mass348.07
IUPAC Name4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide
SMILESCOc1cccc(N2CC[N+](C)(C)CC2)c1.[I-]
InChIInChI=1S/C13H21N2O.HI/c1-15(2)9-7-14(8-10-15)12-5-4-6-13(11-12)16-3;/h4-6,11H,7-10H2,1-3H3;1H/q+1;/p-1
InChIKeyABTIBRPTFDFEJS-UHFFFAOYSA-M
XLogP-1.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Neostigmine
CID 4456
Neostigmine Bromide
CID 8246
1-(2-Methoxyphenyl)piperazine
CID 1346
1-(4-Methoxyphenyl)piperazine
CID 269722
N-(3-methoxyphenyl)piperazine
CID 81430
N,N-Diethyl-m-phenetidine
CID 74625
Ucm 793
CID 24750192
1-(2-Methoxyphenyl)-4-propylpiperazine
CID 410747
1-(3-Hydroxyphenyl)-4-propylpiperazine
CID 22397846
Piperazine, 1-(3-phenoxypropyl)-4-phenyl-
CID 3050372
2-Methoxy-4-(4-methylpiperazin-1-yl)aniline
CID 20136253
1-(3,5-Dimethoxyphenyl)piperazine
CID 2736205

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide?
The IUPAC name of 4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide (CID 11100119) is 4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide.
What is the SMILES notation for 4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide?
The canonical SMILES for 4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide is COc1cccc(N2CC[N+](C)(C)CC2)c1.[I-].
What is the InChIKey of 4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide?
The InChIKey is ABTIBRPTFDFEJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O.HI/c1-15(2)9-7-14(8-10-15)12-5-4-6-13(11-12)16-3;/h4-6,11H,7-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide?
4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide has a molecular weight of 348.23 g/mol, XLogP of -1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-1,1-dimethylpiperazin-1-ium iodide is sourced from PubChem (CID 11100119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).