1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide

C16H19ClIN3 — CID 15945205

IUPAC1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide
SMILESC[n+]1ccccc1N1CCN(c2ccccc2Cl)CC1.[I-]
InChIInChI=1S/C16H19ClN3.HI/c1-18-9-5-4-8-16(18)20-12-10-19(11-13-20)15-7-3-2-6-14(15)17;/h2-9H,10-13H2,1H3;1H/q+1;/p-1
InChIKeyVFDTUCHCTDOMBB-UHFFFAOYSA-M
MW415.71 g/mol
LogP-0.50
Rot. Bonds2

About 1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide

1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide (PubChem CID 15945205) has the molecular formula C16H19ClIN3 and a molecular weight of 415.71 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide
PubChem CID15945205
Molecular FormulaC16H19ClIN3
Molecular Weight415.71 g/mol
Exact Mass415.03
IUPAC Name1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide
SMILESC[n+]1ccccc1N1CCN(c2ccccc2Cl)CC1.[I-]
InChIInChI=1S/C16H19ClN3.HI/c1-18-9-5-4-8-16(18)20-12-10-19(11-13-20)15-7-3-2-6-14(15)17;/h2-9H,10-13H2,1H3;1H/q+1;/p-1
InChIKeyVFDTUCHCTDOMBB-UHFFFAOYSA-M
XLogP-0.50
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.71
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide?
The IUPAC name of 1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide (CID 15945205) is 1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide?
The canonical SMILES for 1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide is C[n+]1ccccc1N1CCN(c2ccccc2Cl)CC1.[I-].
What is the InChIKey of 1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide?
The InChIKey is VFDTUCHCTDOMBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19ClN3.HI/c1-18-9-5-4-8-16(18)20-12-10-19(11-13-20)15-7-3-2-6-14(15)17;/h2-9H,10-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide?
1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide has a molecular weight of 415.71 g/mol, XLogP of -0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide is sourced from PubChem (CID 15945205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).