[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate

C17H32NO2+ — CID 7123650

IUPAC[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
SMILESC[C@H]1CC[C@@H](COC(=O)C[N+]2(C)CCCCC2)[C@H](C)C1
InChIInChI=1S/C17H32NO2/c1-14-7-8-16(15(2)11-14)13-20-17(19)12-18(3)9-5-4-6-10-18/h14-16H,4-13H2,1-3H3/q+1/t14-,15+,16-/m0/s1
InChIKeyDPGGKDIWMDCOAY-XHSDSOJGSA-N
MW282.45 g/mol
LogP3.23
Rot. Bonds4

About [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate

[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate (PubChem CID 7123650) has the molecular formula C17H32NO2+ and a molecular weight of 282.45 g/mol. Its IUPAC name is [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
PubChem CID7123650
Molecular FormulaC17H32NO2+
Molecular Weight282.45 g/mol
Exact Mass282.24
IUPAC Name[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
SMILESC[C@H]1CC[C@@H](COC(=O)C[N+]2(C)CCCCC2)[C@H](C)C1
InChIInChI=1S/C17H32NO2/c1-14-7-8-16(15(2)11-14)13-20-17(19)12-18(3)9-5-4-6-10-18/h14-16H,4-13H2,1-3H3/q+1/t14-,15+,16-/m0/s1
InChIKeyDPGGKDIWMDCOAY-XHSDSOJGSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
CID 7367089
[(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate
CID 7407686
(2,4-dimethylcyclohexyl)methyl 2-(diethylamino)acetate
CID 5112470
3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 3122278
2-(2,4-dimethylcyclohexyl)acetic acid
CID 64774330
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate
CID 153428354
3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 3122286
(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl cyclohexanecarboxylate
CID 140970543
(2-methylcyclopropyl)methyl 2-(butanoylamino)acetate
CID 71878693
bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate
CID 10485428
4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde
CID 88959788
(2,4-dimethylcyclohexyl) propanoate
CID 129231866

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The IUPAC name of [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate (CID 7123650) is [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The canonical SMILES for [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate is C[C@H]1CC[C@@H](COC(=O)C[N+]2(C)CCCCC2)[C@H](C)C1.
What is the InChIKey of [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The InChIKey is DPGGKDIWMDCOAY-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H32NO2/c1-14-7-8-16(15(2)11-14)13-20-17(19)12-18(3)9-5-4-6-10-18/h14-16H,4-13H2,1-3H3/q+1/t14-,15+,16-/m0/s1.
What are the key properties of [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate?
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate has a molecular weight of 282.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 7123650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).