ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine

C14H28N3+ — CID 155692523

IUPACethane;1-(1-methylpyridin-1-ium-3-yl)piperazine
SMILESCC.CC.C[n+]1cccc(N2CCNCC2)c1
InChIInChI=1S/C10H16N3.2C2H6/c1-12-6-2-3-10(9-12)13-7-4-11-5-8-13;2*1-2/h2-3,6,9,11H,4-5,7-8H2,1H3;2*1-2H3/q+1;;
InChIKeyXPLDJUFVUVZBQE-UHFFFAOYSA-N
MW238.40 g/mol
LogP1.97
Rot. Bonds1

About ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine

ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine (PubChem CID 155692523) has the molecular formula C14H28N3+ and a molecular weight of 238.40 g/mol. Its IUPAC name is ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine.

Molecular Properties

Compound Nameethane;1-(1-methylpyridin-1-ium-3-yl)piperazine
PubChem CID155692523
Molecular FormulaC14H28N3+
Molecular Weight238.40 g/mol
Exact Mass238.23
IUPAC Nameethane;1-(1-methylpyridin-1-ium-3-yl)piperazine
SMILESCC.CC.C[n+]1cccc(N2CCNCC2)c1
InChIInChI=1S/C10H16N3.2C2H6/c1-12-6-2-3-10(9-12)13-7-4-11-5-8-13;2*1-2/h2-3,6,9,11H,4-5,7-8H2,1H3;2*1-2H3/q+1;;
InChIKeyXPLDJUFVUVZBQE-UHFFFAOYSA-N
XLogP1.97
TPSA19.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-tert-butylpyridin-1-ium-3-yl)piperazine
CID 155615410
ethane;molecular hydrogen;1-phenylpiperazine
CID 144544571
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CID 155615188
magnesium;1-phenylpiperazine;propane;hydrobromide
CID 173457865
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
aniline;1-phenylpiperazine
CID 175572624
bis(1-(3-methoxyphenyl)piperazine);dihydrochloride
CID 70182951
1-[3-(3-fluorophenyl)phenyl]piperazine
CID 82088997
1-(3-ethylphenyl)piperazine;hydrochloride
CID 19911472
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
1-(3-ethoxyphenyl)piperazine
CID 14519634
1-[4-(4-ethylphenyl)phenyl]piperazine
CID 82092038

Frequently Asked Questions

What is the IUPAC name of ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine?
The IUPAC name of ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine (CID 155692523) is ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine.
What is the SMILES notation for ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine?
The canonical SMILES for ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine is CC.CC.C[n+]1cccc(N2CCNCC2)c1.
What is the InChIKey of ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine?
The InChIKey is XPLDJUFVUVZBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N3.2C2H6/c1-12-6-2-3-10(9-12)13-7-4-11-5-8-13;2*1-2/h2-3,6,9,11H,4-5,7-8H2,1H3;2*1-2H3/q+1;;.
What are the key properties of ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine?
ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine has a molecular weight of 238.40 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1-methylpyridin-1-ium-3-yl)piperazine is sourced from PubChem (CID 155692523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).