1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide

C24H50Br2N2 — CID 3048051

IUPAC1-ethyl-1-[10-(1-ethylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium dibromide
SMILESCC[N+]1(CCCCC1)CCCCCCCCCC[N+]2(CCCCC2)CC.[Br-].[Br-]
InChIInChI=1S/C24H50N2.2BrH/c1-3-25(21-15-11-16-22-25)19-13-9-7-5-6-8-10-14-20-26(4-2)23-17-12-18-24-26;;/h3-24H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyHKYGTNQCXCKJAW-UHFFFAOYSA-L
MW526.50 g/mol
LogP—
Rot. Bonds13

About 1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide

1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide (PubChem CID 3048051) has the molecular formula C24H50Br2N2 and a molecular weight of 526.50 g/mol. Its IUPAC name is 1-ethyl-1-[10-(1-ethylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium dibromide.

Molecular Properties

Compound Name1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide
PubChem CID3048051
Molecular FormulaC24H50Br2N2
Molecular Weight526.50 g/mol
Exact Mass526.23
IUPAC Name1-ethyl-1-[10-(1-ethylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium dibromide
SMILESCC[N+]1(CCCCC1)CCCCCCCCCC[N+]2(CCCCC2)CC.[Br-].[Br-]
InChIInChI=1S/C24H50N2.2BrH/c1-3-25(21-15-11-16-22-25)19-13-9-7-5-6-8-10-14-20-26(4-2)23-17-12-18-24-26;;/h3-24H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyHKYGTNQCXCKJAW-UHFFFAOYSA-L
XLogP—
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity306

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexadecyl-n-methylpiperidinium bromide
CID 21910570
1-Ethyl-1-tetradecylpiperidin-1-ium bromide
CID 3043994
1-Ethyl-1-pentadecylpiperidin-1-ium bromide
CID 3043995
1-Ethyl-1-octadecylpiperidin-1-ium bromide
CID 3043996
1-Ethyl-1-nonylpiperidin-1-ium bromide
CID 211629
1-Decyl-1-ethylpiperidin-1-ium bromide
CID 211631
1-(9-Piperidin-1-ylnonyl)piperidine
CID 11500302
1-(6-Piperidin-1-ylhexyl)piperidine
CID 23723171
1-Hexadecyl-1-ethylpiperidinium
CID 162153
Piperidinium, 1-dodecyl-1-ethyl-, bromide
CID 3043993
1-Ethyl-1-undecylpiperidin-1-ium bromide
CID 3044494
1,1'-(Pentane-1,5-diyl)bis(1-methylpiperidin-1-ium) dibromide
CID 115895

Frequently Asked Questions

What is the IUPAC name of 1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide?
The IUPAC name of 1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide (CID 3048051) is 1-ethyl-1-[10-(1-ethylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium dibromide.
What is the SMILES notation for 1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide?
The canonical SMILES for 1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide is CC[N+]1(CCCCC1)CCCCCCCCCC[N+]2(CCCCC2)CC.[Br-].[Br-].
What is the InChIKey of 1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide?
The InChIKey is HKYGTNQCXCKJAW-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H50N2.2BrH/c1-3-25(21-15-11-16-22-25)19-13-9-7-5-6-8-10-14-20-26(4-2)23-17-12-18-24-26;;/h3-24H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide?
1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide has a molecular weight of 526.50 g/mol, XLogP of not available, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide is sourced from PubChem (CID 3048051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).