1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide

C17H30I2N2O — CID 3053444

IUPAC1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide
SMILESCCCC[N+]1(C)CC[N+](Cc2ccccc2)(OC)CC1.[I-].[I-]
InChIInChI=1S/C17H30N2O.2HI/c1-4-5-11-18(2)12-14-19(20-3,15-13-18)16-17-9-7-6-8-10-17;;/h6-10H,4-5,11-16H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyYYYVAYOTFRNJKW-UHFFFAOYSA-L
MW532.25 g/mol
LogP-3.17
Rot. Bonds6

About 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide

1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide (PubChem CID 3053444) has the molecular formula C17H30I2N2O and a molecular weight of 532.25 g/mol. Its IUPAC name is 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide.

Molecular Properties

Compound Name1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide
PubChem CID3053444
Molecular FormulaC17H30I2N2O
Molecular Weight532.25 g/mol
Exact Mass532.04
IUPAC Name1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide
SMILESCCCC[N+]1(C)CC[N+](Cc2ccccc2)(OC)CC1.[I-].[I-]
InChIInChI=1S/C17H30N2O.2HI/c1-4-5-11-18(2)12-14-19(20-3,15-13-18)16-17-9-7-6-8-10-17;;/h6-10H,4-5,11-16H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyYYYVAYOTFRNJKW-UHFFFAOYSA-L
XLogP-3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.25
LogP ≤ 5-3.17
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide?
The IUPAC name of 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide (CID 3053444) is 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide.
What is the SMILES notation for 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide?
The canonical SMILES for 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide is CCCC[N+]1(C)CC[N+](Cc2ccccc2)(OC)CC1.[I-].[I-].
What is the InChIKey of 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide?
The InChIKey is YYYVAYOTFRNJKW-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H30N2O.2HI/c1-4-5-11-18(2)12-14-19(20-3,15-13-18)16-17-9-7-6-8-10-17;;/h6-10H,4-5,11-16H2,1-3H3;2*1H/q+2;;/p-2.
What are the key properties of 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide?
1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide has a molecular weight of 532.25 g/mol, XLogP of -3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium diiodide is sourced from PubChem (CID 3053444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).