[1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate

C16H28N2O2+2 — CID 3327362

IUPAC[1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate
SMILESCC(=O)OC1(C#CC[NH+]2CC[NH+](C)CC2)CCCCC1
InChIInChI=1S/C16H26N2O2/c1-15(19)20-16(7-4-3-5-8-16)9-6-10-18-13-11-17(2)12-14-18/h3-5,7-8,10-14H2,1-2H3/p+2
InChIKeyJMOGRRAUCBZNAV-UHFFFAOYSA-P
MW280.41 g/mol
LogP-1.33
Rot. Bonds2

About [1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate

[1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate (PubChem CID 3327362) has the molecular formula C16H28N2O2+2 and a molecular weight of 280.41 g/mol. Its IUPAC name is [1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate
PubChem CID3327362
Molecular FormulaC16H28N2O2+2
Molecular Weight280.41 g/mol
Exact Mass280.21
IUPAC Name[1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate
SMILESCC(=O)OC1(C#CC[NH+]2CC[NH+](C)CC2)CCCCC1
InChIInChI=1S/C16H26N2O2/c1-15(19)20-16(7-4-3-5-8-16)9-6-10-18-13-11-17(2)12-14-18/h3-5,7-8,10-14H2,1-2H3/p+2
InChIKeyJMOGRRAUCBZNAV-UHFFFAOYSA-P
XLogP-1.33
TPSA35.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate
CID 3305218
1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol
CID 6942636
[1-(3-piperidin-1-ylprop-1-ynyl)cyclohexyl] acetate
CID 847499
[1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate
CID 4229233
[1-(2-cyclohexylethynyl)cyclopentyl] acetate
CID 177097414
[(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate
CID 2057474
6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride
CID 21233689
(1-hydroxycyclooctyl) acetate
CID 91039609
(1-methylcyclohexyl) acetate;propane
CID 143035856
[1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate
CID 53381148
[1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate
CID 714465
bis(1-ethynylcyclohexyl) butanedioate
CID 169227439

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate?
The IUPAC name of [1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate (CID 3327362) is [1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate.
What is the SMILES notation for [1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate?
The canonical SMILES for [1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate is CC(=O)OC1(C#CC[NH+]2CC[NH+](C)CC2)CCCCC1.
What is the InChIKey of [1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate?
The InChIKey is JMOGRRAUCBZNAV-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H26N2O2/c1-15(19)20-16(7-4-3-5-8-16)9-6-10-18-13-11-17(2)12-14-18/h3-5,7-8,10-14H2,1-2H3/p+2.
What are the key properties of [1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate?
[1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate has a molecular weight of 280.41 g/mol, XLogP of -1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate is sourced from PubChem (CID 3327362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).