1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

C17H34NO2+ — CID 7098393

IUPAC1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESC[C@H](C[C@H]1OC[C@H](C[NH+]2CCCCC2)O1)CC(C)(C)C
InChIInChI=1S/C17H33NO2/c1-14(11-17(2,3)4)10-16-19-13-15(20-16)12-18-8-6-5-7-9-18/h14-16H,5-13H2,1-4H3/p+1/t14-,15+,16+/m1/s1
InChIKeyHFXRXQYPTWPANL-PMPSAXMXSA-O
MW284.46 g/mol
LogP2.26
Rot. Bonds5

About 1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (PubChem CID 7098393) has the molecular formula C17H34NO2+ and a molecular weight of 284.46 g/mol. Its IUPAC name is 1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
PubChem CID7098393
Molecular FormulaC17H34NO2+
Molecular Weight284.46 g/mol
Exact Mass284.26
IUPAC Name1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESC[C@H](C[C@H]1OC[C@H](C[NH+]2CCCCC2)O1)CC(C)(C)C
InChIInChI=1S/C17H33NO2/c1-14(11-17(2,3)4)10-16-19-13-15(20-16)12-18-8-6-5-7-9-18/h14-16H,5-13H2,1-4H3/p+1/t14-,15+,16+/m1/s1
InChIKeyHFXRXQYPTWPANL-PMPSAXMXSA-O
XLogP2.26
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium with MolForge

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Related Compounds

1-[[(2S,4S)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 1378756
1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 909088
1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 6935776
1-[[(2S,4S)-2-[[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 40534602
1-[[(2S,4R)-2-[[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 11861549
1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 6935772
(2R)-2-(2,2-dimethylpropyl)oxirane
CID 15053925
2-ethyloxirane;oxirane;3,5,5-trimethylhexan-1-ol
CID 170852286
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
4-[[(2S)-oxiran-2-yl]methyl]morpholin-4-ium
CID 6993792
3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol
CID 175072964
(2R)-2-(2,2,5,5-tetramethylhexan-3-yl)oxirane
CID 89066195

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (CID 7098393) is 1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is C[C@H](C[C@H]1OC[C@H](C[NH+]2CCCCC2)O1)CC(C)(C)C.
What is the InChIKey of 1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The InChIKey is HFXRXQYPTWPANL-PMPSAXMXSA-O. The full InChI is InChI=1S/C17H33NO2/c1-14(11-17(2,3)4)10-16-19-13-15(20-16)12-18-8-6-5-7-9-18/h14-16H,5-13H2,1-4H3/p+1/t14-,15+,16+/m1/s1.
What are the key properties of 1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium has a molecular weight of 284.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 7098393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).