1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide

C17H21ClIN3 — CID 15945206

IUPAC1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide
SMILESCc1ccc(Cl)cc1N1CCN(c2cccc[n+]2C)CC1.[I-]
InChIInChI=1S/C17H21ClN3.HI/c1-14-6-7-15(18)13-16(14)20-9-11-21(12-10-20)17-5-3-4-8-19(17)2;/h3-8,13H,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyXFLIYWXFYVODKY-UHFFFAOYSA-M
MW429.73 g/mol
LogP-0.20
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide

1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide (PubChem CID 15945206) has the molecular formula C17H21ClIN3 and a molecular weight of 429.73 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide
PubChem CID15945206
Molecular FormulaC17H21ClIN3
Molecular Weight429.73 g/mol
Exact Mass429.05
IUPAC Name1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide
SMILESCc1ccc(Cl)cc1N1CCN(c2cccc[n+]2C)CC1.[I-]
InChIInChI=1S/C17H21ClN3.HI/c1-14-6-7-15(18)13-16(14)20-9-11-21(12-10-20)17-5-3-4-8-19(17)2;/h3-8,13H,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyXFLIYWXFYVODKY-UHFFFAOYSA-M
XLogP-0.20
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.73
LogP ≤ 5-0.20
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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Related Compounds

1-(5-chloro-2-methylphenyl)piperazine
CID 693767
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-(5-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 900483
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2097236
1-(5-chloro-2-methylphenyl)-N-methylpyrrolidin-3-amine
CID 60862449
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylpyrimidine
CID 163352025
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)quinoxaline
CID 22331907
1-(5-chloro-2-methylphenyl)-N-methylazetidin-3-amine
CID 117002914
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline
CID 62589406
1-(5-chloro-2-methylphenyl)-N-ethylpiperidin-4-amine
CID 54927324
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 4120374

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide (CID 15945206) is 1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide is Cc1ccc(Cl)cc1N1CCN(c2cccc[n+]2C)CC1.[I-].
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide?
The InChIKey is XFLIYWXFYVODKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21ClN3.HI/c1-14-6-7-15(18)13-16(14)20-9-11-21(12-10-20)17-5-3-4-8-19(17)2;/h3-8,13H,9-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide?
1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide has a molecular weight of 429.73 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide is sourced from PubChem (CID 15945206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).