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

C18H31N2O2Si+ — CID 10434473

IUPAC1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESCOc1ccc(C2CN(C(C)=O)CC[N+]2(C)C[Si](C)(C)C)cc1
InChIInChI=1S/C18H31N2O2Si/c1-15(21)19-11-12-20(2,14-23(4,5)6)18(13-19)16-7-9-17(22-3)10-8-16/h7-10,18H,11-14H2,1-6H3/q+1
InChIKeyMMCRMEWFSQXBJK-UHFFFAOYSA-N
MW335.54 g/mol
LogP2.92
Rot. Bonds4

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

1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 10434473) has the molecular formula C18H31N2O2Si+ and a molecular weight of 335.54 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID10434473
Molecular FormulaC18H31N2O2Si+
Molecular Weight335.54 g/mol
Exact Mass335.21
IUPAC Name1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESCOc1ccc(C2CN(C(C)=O)CC[N+]2(C)C[Si](C)(C)C)cc1
InChIInChI=1S/C18H31N2O2Si/c1-15(21)19-11-12-20(2,14-23(4,5)6)18(13-19)16-7-9-17(22-3)10-8-16/h7-10,18H,11-14H2,1-6H3/q+1
InChIKeyMMCRMEWFSQXBJK-UHFFFAOYSA-N
XLogP2.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone (CID 10434473) is 1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone is COc1ccc(C2CN(C(C)=O)CC[N+]2(C)C[Si](C)(C)C)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is MMCRMEWFSQXBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N2O2Si/c1-15(21)19-11-12-20(2,14-23(4,5)6)18(13-19)16-7-9-17(22-3)10-8-16/h7-10,18H,11-14H2,1-6H3/q+1.
What are the key properties of 1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone?
1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 335.54 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-4-methyl-4-(trimethylsilylmethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 10434473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).