4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide

C13H19IN2O2 — CID 11057543

IUPAC4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide
SMILESC[N+]1(C)CCN(c2ccc3c(c2)OCO3)CC1.[I-]
InChIInChI=1S/C13H19N2O2.HI/c1-15(2)7-5-14(6-8-15)11-3-4-12-13(9-11)17-10-16-12;/h3-4,9H,5-8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyRHVRPXCNLMPAHC-UHFFFAOYSA-M
MW362.21 g/mol
LogP-1.68
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide

4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide (PubChem CID 11057543) has the molecular formula C13H19IN2O2 and a molecular weight of 362.21 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide
PubChem CID11057543
Molecular FormulaC13H19IN2O2
Molecular Weight362.21 g/mol
Exact Mass362.05
IUPAC Name4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide
SMILESC[N+]1(C)CCN(c2ccc3c(c2)OCO3)CC1.[I-]
InChIInChI=1S/C13H19N2O2.HI/c1-15(2)7-5-14(6-8-15)11-3-4-12-13(9-11)17-10-16-12;/h3-4,9H,5-8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyRHVRPXCNLMPAHC-UHFFFAOYSA-M
XLogP-1.68
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide (CID 11057543) is 4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide is C[N+]1(C)CCN(c2ccc3c(c2)OCO3)CC1.[I-].
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide?
The InChIKey is RHVRPXCNLMPAHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2O2.HI/c1-15(2)7-5-14(6-8-15)11-3-4-12-13(9-11)17-10-16-12;/h3-4,9H,5-8,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide?
4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide has a molecular weight of 362.21 g/mol, XLogP of -1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1,1-dimethylpiperazin-1-ium iodide is sourced from PubChem (CID 11057543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).