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

C19H34NO2+ — CID 11861549

IUPAC1-[[(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
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@H]1C[C@H]1OC[C@@H](C[NH+]2CCCCC2)O1
InChIInChI=1S/C19H33NO2/c1-19(2)15-7-6-14(10-15)17(19)11-18-21-13-16(22-18)12-20-8-4-3-5-9-20/h14-18H,3-13H2,1-2H3/p+1/t14-,15+,16-,17-,18+/m1/s1
InChIKeyIUQYLYYXKZJRJM-ILOCAZANSA-O
MW308.49 g/mol
LogP2.26
Rot. Bonds4

About 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

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 (PubChem CID 11861549) has the molecular formula C19H34NO2+ and a molecular weight of 308.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID11861549
Molecular FormulaC19H34NO2+
Molecular Weight308.49 g/mol
Exact Mass308.26
IUPAC Name1-[[(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
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@H]1C[C@H]1OC[C@@H](C[NH+]2CCCCC2)O1
InChIInChI=1S/C19H33NO2/c1-19(2)15-7-6-14(10-15)17(19)11-18-21-13-16(22-18)12-20-8-4-3-5-9-20/h14-18H,3-13H2,1-2H3/p+1/t14-,15+,16-,17-,18+/m1/s1
InChIKeyIUQYLYYXKZJRJM-ILOCAZANSA-O
XLogP2.26
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 7007392
1-[[(2S,4R)-2-[[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 1378758
1-[[(2S,4S)-2-[(2S)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 7098393
3-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 54247080
2-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanol
CID 102267718
3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane
CID 50741626
3-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 22609157
4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol
CID 53426218
1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 6935772
1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 6935776
1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol
CID 21332842

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@H]2CC[C@H](C2)[C@H]1C[C@H]1OC[C@@H](C[NH+]2CCCCC2)O1.
What is the InChIKey of 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?
The InChIKey is IUQYLYYXKZJRJM-ILOCAZANSA-O. The full InChI is InChI=1S/C19H33NO2/c1-19(2)15-7-6-14(10-15)17(19)11-18-21-13-16(22-18)12-20-8-4-3-5-9-20/h14-18H,3-13H2,1-2H3/p+1/t14-,15+,16-,17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 308.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11861549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).