2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide

C20H33BrN2O — CID 87711384

IUPAC2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide
SMILESCC1=CCC(C)(C(=O)C[N+]2(C3CCCCC3)CCNCC2)C=C1.[Br-]
InChIInChI=1S/C20H33N2O.BrH/c1-17-8-10-20(2,11-9-17)19(23)16-22(14-12-21-13-15-22)18-6-4-3-5-7-18;/h8-10,18,21H,3-7,11-16H2,1-2H3;1H/q+1;/p-1
InChIKeyIKWUKLCPJNLLMX-UHFFFAOYSA-M
MW397.40 g/mol
LogP0.22
Rot. Bonds4

About 2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide

2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide (PubChem CID 87711384) has the molecular formula C20H33BrN2O and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide.

Molecular Properties

Compound Name2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide
PubChem CID87711384
Molecular FormulaC20H33BrN2O
Molecular Weight397.40 g/mol
Exact Mass396.18
IUPAC Name2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide
SMILESCC1=CCC(C)(C(=O)C[N+]2(C3CCCCC3)CCNCC2)C=C1.[Br-]
InChIInChI=1S/C20H33N2O.BrH/c1-17-8-10-20(2,11-9-17)19(23)16-22(14-12-21-13-15-22)18-6-4-3-5-7-18;/h8-10,18,21H,3-7,11-16H2,1-2H3;1H/q+1;/p-1
InChIKeyIKWUKLCPJNLLMX-UHFFFAOYSA-M
XLogP0.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide?
The IUPAC name of 2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide (CID 87711384) is 2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide.
What is the SMILES notation for 2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide?
The canonical SMILES for 2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide is CC1=CCC(C)(C(=O)C[N+]2(C3CCCCC3)CCNCC2)C=C1.[Br-].
What is the InChIKey of 2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide?
The InChIKey is IKWUKLCPJNLLMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H33N2O.BrH/c1-17-8-10-20(2,11-9-17)19(23)16-22(14-12-21-13-15-22)18-6-4-3-5-7-18;/h8-10,18,21H,3-7,11-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide?
2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide has a molecular weight of 397.40 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylpiperazin-1-ium-1-yl)-1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethanone bromide is sourced from PubChem (CID 87711384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).