(2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol

C26H40NO3+ — CID 51696307

IUPAC(2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol
SMILESC[C@H]1C[N+](C)(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C[C@H](C)O1
InChIInChI=1S/C26H40NO3/c1-18-14-27(3,15-19(2)30-18)16-24(28)17-29-25-6-4-23(5-7-25)26-11-20-8-21(12-26)10-22(9-20)13-26/h4-7,18-22,24,28H,8-17H2,1-3H3/q+1/t18-,19-,20?,21?,22?,24-,26?/m0/s1
InChIKeyWQFLNSXSYZARDX-BSJQURJQSA-N
MW414.61 g/mol
LogP4.15
Rot. Bonds6

About (2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol

(2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol (PubChem CID 51696307) has the molecular formula C26H40NO3+ and a molecular weight of 414.61 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol
PubChem CID51696307
Molecular FormulaC26H40NO3+
Molecular Weight414.61 g/mol
Exact Mass414.30
IUPAC Name(2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol
SMILESC[C@H]1C[N+](C)(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C[C@H](C)O1
InChIInChI=1S/C26H40NO3/c1-18-14-27(3,15-19(2)30-18)16-24(28)17-29-25-6-4-23(5-7-25)26-11-20-8-21(12-26)10-22(9-20)13-26/h4-7,18-22,24,28H,8-17H2,1-3H3/q+1/t18-,19-,20?,21?,22?,24-,26?/m0/s1
InChIKeyWQFLNSXSYZARDX-BSJQURJQSA-N
XLogP4.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol
CID 27452544
1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ium-4-ylpropan-2-ol
CID 3980243
(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol
CID 35045395
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 7158086
(2S)-1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058360
1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol chloride
CID 21237452
1-[4-(1-adamantyl)phenoxy]-3-piperidin-1-ylpropan-2-ol chloride
CID 21237453
1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol
CID 24854098
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 7120853
1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2921756
1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16806820
1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide
CID 137321548

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol (CID 51696307) is (2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol is C[C@H]1C[N+](C)(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C[C@H](C)O1.
What is the InChIKey of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol?
The InChIKey is WQFLNSXSYZARDX-BSJQURJQSA-N. The full InChI is InChI=1S/C26H40NO3/c1-18-14-27(3,15-19(2)30-18)16-24(28)17-29-25-6-4-23(5-7-25)26-11-20-8-21(12-26)10-22(9-20)13-26/h4-7,18-22,24,28H,8-17H2,1-3H3/q+1/t18-,19-,20?,21?,22?,24-,26?/m0/s1.
What are the key properties of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol?
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol has a molecular weight of 414.61 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol is sourced from PubChem (CID 51696307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).