diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium

C18H38NO2+ — CID 124768566

IUPACdiethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium
SMILESCC[N+](C)(CC)C[C@H](O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H38NO2/c1-7-19(6,8-2)12-16(20)13-21-18-11-15(5)9-10-17(18)14(3)4/h14-18,20H,7-13H2,1-6H3/q+1/t15-,16+,17+,18-/m1/s1
InChIKeyVVKLZZCUENYXJG-VSZNYVQBSA-N
MW300.51 g/mol
LogP3.31
Rot. Bonds8

About diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium

diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium (PubChem CID 124768566) has the molecular formula C18H38NO2+ and a molecular weight of 300.51 g/mol. Its IUPAC name is diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium.

Molecular Properties

Compound Namediethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium
PubChem CID124768566
Molecular FormulaC18H38NO2+
Molecular Weight300.51 g/mol
Exact Mass300.29
IUPAC Namediethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium
SMILESCC[N+](C)(CC)C[C@H](O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H38NO2/c1-7-19(6,8-2)12-16(20)13-21-18-11-15(5)9-10-17(18)14(3)4/h14-18,20H,7-13H2,1-6H3/q+1/t15-,16+,17+,18-/m1/s1
InChIKeyVVKLZZCUENYXJG-VSZNYVQBSA-N
XLogP3.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(4-methylpiperidin-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 11869272
tert-butyl-[(2R)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]azanium
CID 7058387
1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
CID 3415162
1-(4-ethylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol dichloride
CID 21237566
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
(2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-morpholin-4-ylpropan-2-ol
CID 7058396
(2R)-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-morpholin-4-ylpropan-2-ol
CID 7058398
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
CID 20840940

Frequently Asked Questions

What is the IUPAC name of diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium?
The IUPAC name of diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium (CID 124768566) is diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium.
What is the SMILES notation for diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium?
The canonical SMILES for diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium is CC[N+](C)(CC)C[C@H](O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium?
The InChIKey is VVKLZZCUENYXJG-VSZNYVQBSA-N. The full InChI is InChI=1S/C18H38NO2/c1-7-19(6,8-2)12-16(20)13-21-18-11-15(5)9-10-17(18)14(3)4/h14-18,20H,7-13H2,1-6H3/q+1/t15-,16+,17+,18-/m1/s1.
What are the key properties of diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium?
diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium has a molecular weight of 300.51 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium is sourced from PubChem (CID 124768566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).