1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide

C17H29IN2OSi — CID 10094326

IUPAC1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide
SMILESCC(=O)N1CC[N+](C)(C[Si](C)(C)C)C(c2ccccc2)C1.[I-]
InChIInChI=1S/C17H29N2OSi.HI/c1-15(20)18-11-12-19(2,14-21(3,4)5)17(13-18)16-9-7-6-8-10-16;/h6-10,17H,11-14H2,1-5H3;1H/q+1;/p-1
InChIKeyBNUMYVZDPOMYGC-UHFFFAOYSA-M
MW432.42 g/mol
LogP-0.08
Rot. Bonds3

About 1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide

1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide (PubChem CID 10094326) has the molecular formula C17H29IN2OSi and a molecular weight of 432.42 g/mol. Its IUPAC name is 1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide.

Molecular Properties

Compound Name1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide
PubChem CID10094326
Molecular FormulaC17H29IN2OSi
Molecular Weight432.42 g/mol
Exact Mass432.11
IUPAC Name1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide
SMILESCC(=O)N1CC[N+](C)(C[Si](C)(C)C)C(c2ccccc2)C1.[I-]
InChIInChI=1S/C17H29N2OSi.HI/c1-15(20)18-11-12-19(2,14-21(3,4)5)17(13-18)16-9-7-6-8-10-16;/h6-10,17H,11-14H2,1-5H3;1H/q+1;/p-1
InChIKeyBNUMYVZDPOMYGC-UHFFFAOYSA-M
XLogP-0.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone
CID 10434473
2-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 124940322
1-[3-(benzylamino)piperidin-1-yl]ethanone
CID 83993665
1-[(3R)-3-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 125008142
1-[(3S)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-phenylpiperazin-1-yl]ethanone
CID 125014450
1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124986438
1-[(2S)-4-acetyl-2-phenylpiperazin-1-yl]-3-methoxypropan-1-one
CID 125013501
1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124947252
1-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 124963523
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3S)-4-(1-methylpyrrole-2-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124956509
1-[3-phenyl-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]ethanone
CID 110109188

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide?
The IUPAC name of 1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide (CID 10094326) is 1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide.
What is the SMILES notation for 1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide?
The canonical SMILES for 1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide is CC(=O)N1CC[N+](C)(C[Si](C)(C)C)C(c2ccccc2)C1.[I-].
What is the InChIKey of 1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide?
The InChIKey is BNUMYVZDPOMYGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H29N2OSi.HI/c1-15(20)18-11-12-19(2,14-21(3,4)5)17(13-18)16-9-7-6-8-10-16;/h6-10,17H,11-14H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide?
1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide has a molecular weight of 432.42 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-phenyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone iodide is sourced from PubChem (CID 10094326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).