(2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol

C26H40NO2+ — CID 27452544

IUPAC(2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol
SMILESC[N+]1(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCCCC1
InChIInChI=1S/C26H40NO2/c1-27(10-4-2-3-5-11-27)18-24(28)19-29-25-8-6-23(7-9-25)26-15-20-12-21(16-26)14-22(13-20)17-26/h6-9,20-22,24,28H,2-5,10-19H2,1H3/q+1/t20?,21?,22?,24-,26?/m1/s1
InChIKeyNGMSRGMCIPSJRU-UEMNXXGQSA-N
MW398.61 g/mol
LogP4.91
Rot. Bonds6

About (2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol

(2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol (PubChem CID 27452544) has the molecular formula C26H40NO2+ and a molecular weight of 398.61 g/mol. Its IUPAC name is (2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol
PubChem CID27452544
Molecular FormulaC26H40NO2+
Molecular Weight398.61 g/mol
Exact Mass398.31
IUPAC Name(2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol
SMILESC[N+]1(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCCCC1
InChIInChI=1S/C26H40NO2/c1-27(10-4-2-3-5-11-27)18-24(28)19-29-25-8-6-23(7-9-25)26-15-20-12-21(16-26)14-22(13-20)17-26/h6-9,20-22,24,28H,2-5,10-19H2,1H3/q+1/t20?,21?,22?,24-,26?/m1/s1
InChIKeyNGMSRGMCIPSJRU-UEMNXXGQSA-N
XLogP4.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.61
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 51696307
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
(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol
CID 35045395
1-[4-(1-adamantyl)phenoxy]-3-piperidin-1-ylpropan-2-ol chloride
CID 21237453
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 7158086
1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol
CID 24854098
(2S)-1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058360
1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ium-4-ylpropan-2-ol
CID 3980243
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 7120853
1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol chloride
CID 21237452
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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol (CID 27452544) is (2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol is C[N+]1(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCCCC1.
What is the InChIKey of (2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol?
The InChIKey is NGMSRGMCIPSJRU-UEMNXXGQSA-N. The full InChI is InChI=1S/C26H40NO2/c1-27(10-4-2-3-5-11-27)18-24(28)19-29-25-8-6-23(7-9-25)26-15-20-12-21(16-26)14-22(13-20)17-26/h6-9,20-22,24,28H,2-5,10-19H2,1H3/q+1/t20?,21?,22?,24-,26?/m1/s1.
What are the key properties of (2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol?
(2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol has a molecular weight of 398.61 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 27452544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).