1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium

C20H38NO2+ — CID 7123569

IUPAC1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium
SMILESC1CCCCCC2(CCCCC1)OC[C@H](C[NH+]1CCCCC1)O2
InChIInChI=1S/C20H37NO2/c1-2-4-6-9-13-20(14-10-7-5-3-1)22-18-19(23-20)17-21-15-11-8-12-16-21/h19H,1-18H2/p+1/t19-/m0/s1
InChIKeyOIIPIUYWDFRYAK-IBGZPJMESA-O
MW324.53 g/mol
LogP3.47
Rot. Bonds2

About 1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium

1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium (PubChem CID 7123569) has the molecular formula C20H38NO2+ and a molecular weight of 324.53 g/mol. Its IUPAC name is 1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium
PubChem CID7123569
Molecular FormulaC20H38NO2+
Molecular Weight324.53 g/mol
Exact Mass324.29
IUPAC Name1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium
SMILESC1CCCCCC2(CCCCC1)OC[C@H](C[NH+]1CCCCC1)O2
InChIInChI=1S/C20H37NO2/c1-2-4-6-9-13-20(14-10-7-5-3-1)22-18-19(23-20)17-21-15-11-8-12-16-21/h19H,1-18H2/p+1/t19-/m0/s1
InChIKeyOIIPIUYWDFRYAK-IBGZPJMESA-O
XLogP3.47
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium with MolForge

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Related Compounds

(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
3-propyl-1,4-dioxaspiro[4.4]nonane
CID 14592507
(3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane
CID 11817886
1-(1,4-dioxaspiro[4.11]hexadecan-3-ylmethyl)piperidine
CID 2832845
2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile
CID 55270226
1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium
CID 3282312
2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine
CID 45356255
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide
CID 44660006
2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium
CID 2056579
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]methanesulfonamide
CID 8698584
N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine
CID 2056580

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium (CID 7123569) is 1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium is C1CCCCCC2(CCCCC1)OC[C@H](C[NH+]1CCCCC1)O2.
What is the InChIKey of 1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium?
The InChIKey is OIIPIUYWDFRYAK-IBGZPJMESA-O. The full InChI is InChI=1S/C20H37NO2/c1-2-4-6-9-13-20(14-10-7-5-3-1)22-18-19(23-20)17-21-15-11-8-12-16-21/h19H,1-18H2/p+1/t19-/m0/s1.
What are the key properties of 1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium?
1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium has a molecular weight of 324.53 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 7123569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).