1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide

C15H25IN2O — CID 127039297

IUPAC1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide
SMILESCC[N+]1(CC)CCN(c2cccc(OC)c2)CC1.[I-]
InChIInChI=1S/C15H25N2O.HI/c1-4-17(5-2)11-9-16(10-12-17)14-7-6-8-15(13-14)18-3;/h6-8,13H,4-5,9-12H2,1-3H3;1H/q+1;/p-1
InChIKeyDFXNBZZKFLEIFC-UHFFFAOYSA-M
MW376.28 g/mol
LogP-0.62
Rot. Bonds4

About 1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide

1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide (PubChem CID 127039297) has the molecular formula C15H25IN2O and a molecular weight of 376.28 g/mol. Its IUPAC name is 1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide.

Molecular Properties

Compound Name1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide
PubChem CID127039297
Molecular FormulaC15H25IN2O
Molecular Weight376.28 g/mol
Exact Mass376.10
IUPAC Name1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide
SMILESCC[N+]1(CC)CCN(c2cccc(OC)c2)CC1.[I-]
InChIInChI=1S/C15H25N2O.HI/c1-4-17(5-2)11-9-16(10-12-17)14-7-6-8-15(13-14)18-3;/h6-8,13H,4-5,9-12H2,1-3H3;1H/q+1;/p-1
InChIKeyDFXNBZZKFLEIFC-UHFFFAOYSA-M
XLogP-0.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 5-0.62
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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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide?
The IUPAC name of 1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide (CID 127039297) is 1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide.
What is the SMILES notation for 1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide?
The canonical SMILES for 1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide is CC[N+]1(CC)CCN(c2cccc(OC)c2)CC1.[I-].
What is the InChIKey of 1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide?
The InChIKey is DFXNBZZKFLEIFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H25N2O.HI/c1-4-17(5-2)11-9-16(10-12-17)14-7-6-8-15(13-14)18-3;/h6-8,13H,4-5,9-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide?
1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide has a molecular weight of 376.28 g/mol, XLogP of -0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-4-(3-methoxyphenyl)piperazin-1-ium iodide is sourced from PubChem (CID 127039297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).