2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride

C17H26ClN3O3 — CID 70159055

IUPAC2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride
SMILESCN1CC[N+](C)(CCOC2=COC(c3ccccc3N)O2)CC1.[Cl-]
InChIInChI=1S/C17H26N3O3.ClH/c1-19-7-9-20(2,10-8-19)11-12-21-16-13-22-17(23-16)14-5-3-4-6-15(14)18;/h3-6,13,17H,7-12,18H2,1-2H3;1H/q+1;/p-1
InChIKeyRMERIAHYTHCDLI-UHFFFAOYSA-M
MW355.87 g/mol
LogP-1.47
Rot. Bonds5

About 2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride

2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride (PubChem CID 70159055) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride.

Molecular Properties

Compound Name2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride
PubChem CID70159055
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Name2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride
SMILESCN1CC[N+](C)(CCOC2=COC(c3ccccc3N)O2)CC1.[Cl-]
InChIInChI=1S/C17H26N3O3.ClH/c1-19-7-9-20(2,10-8-19)11-12-21-16-13-22-17(23-16)14-5-3-4-6-15(14)18;/h3-6,13,17H,7-12,18H2,1-2H3;1H/q+1;/p-1
InChIKeyRMERIAHYTHCDLI-UHFFFAOYSA-M
XLogP-1.47
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride?
The IUPAC name of 2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride (CID 70159055) is 2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride.
What is the SMILES notation for 2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride?
The canonical SMILES for 2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride is CN1CC[N+](C)(CCOC2=COC(c3ccccc3N)O2)CC1.[Cl-].
What is the InChIKey of 2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride?
The InChIKey is RMERIAHYTHCDLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26N3O3.ClH/c1-19-7-9-20(2,10-8-19)11-12-21-16-13-22-17(23-16)14-5-3-4-6-15(14)18;/h3-6,13,17H,7-12,18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride?
2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride has a molecular weight of 355.87 g/mol, XLogP of -1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,4-dimethylpiperazin-1-ium-1-yl)ethoxy]-1,3-dioxol-2-yl]aniline chloride is sourced from PubChem (CID 70159055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).