4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide

C20H31IN2 — CID 24842355

IUPAC4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide
SMILESCC[N+]1(C)CCN(C(C2=CCCCC2)c2ccccc2)CC1.[I-]
InChIInChI=1S/C20H31N2.HI/c1-3-22(2)16-14-21(15-17-22)20(18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h4,6-7,10-12,20H,3,5,8-9,13-17H2,1-2H3;1H/q+1;/p-1
InChIKeySDVCQKMCPCTLFD-UHFFFAOYSA-M
MW426.39 g/mol
LogP1.01
Rot. Bonds4

About 4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide

4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide (PubChem CID 24842355) has the molecular formula C20H31IN2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide.

Molecular Properties

Compound Name4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide
PubChem CID24842355
Molecular FormulaC20H31IN2
Molecular Weight426.39 g/mol
Exact Mass426.15
IUPAC Name4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide
SMILESCC[N+]1(C)CCN(C(C2=CCCCC2)c2ccccc2)CC1.[I-]
InChIInChI=1S/C20H31N2.HI/c1-3-22(2)16-14-21(15-17-22)20(18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h4,6-7,10-12,20H,3,5,8-9,13-17H2,1-2H3;1H/q+1;/p-1
InChIKeySDVCQKMCPCTLFD-UHFFFAOYSA-M
XLogP1.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide
CID 3030230
1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide
CID 3030334
[(R)-cyclohexen-1-yl(ethoxymethoxy)methyl]benzene
CID 101125832
1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium
CID 3030341
4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium
CID 3030285
1-(cyclopenten-1-yl)-2-phenyl-N-propylbutan-1-amine
CID 63505814
1-[(4-chlorophenyl)-(cyclohexen-1-yl)methyl]-3,6-dihydro-2H-pyridine
CID 91365879
1-(cyclohexen-1-yl)-2,2-diphenylethanol
CID 107292880
N-[cyclopenten-1-yl(phenyl)methyl]ethanamine
CID 62077860
4-[(4-chlorophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium iodide
CID 3030300
[(R)-cyclohexen-1-yl(2-methoxyethoxy)methyl]benzene
CID 101068090
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide?
The IUPAC name of 4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide (CID 24842355) is 4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide.
What is the SMILES notation for 4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide?
The canonical SMILES for 4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide is CC[N+]1(C)CCN(C(C2=CCCCC2)c2ccccc2)CC1.[I-].
What is the InChIKey of 4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide?
The InChIKey is SDVCQKMCPCTLFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H31N2.HI/c1-3-22(2)16-14-21(15-17-22)20(18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h4,6-7,10-12,20H,3,5,8-9,13-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide?
4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide has a molecular weight of 426.39 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexen-1-yl(phenyl)methyl]-1-ethyl-1-methylpiperazin-1-ium iodide is sourced from PubChem (CID 24842355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).