[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium

C18H32NO4+ — CID 36688099

IUPAC[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@H](O)COc1ccc(COCCOC(C)C)cc1
InChIInChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/p+1/t17-/m0/s1
InChIKeyVHYCDWMUTMEGQY-KRWDZBQOSA-O
MW326.46 g/mol
LogP1.34
Rot. Bonds12

About [(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium

[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium (PubChem CID 36688099) has the molecular formula C18H32NO4+ and a molecular weight of 326.46 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium
PubChem CID36688099
Molecular FormulaC18H32NO4+
Molecular Weight326.46 g/mol
Exact Mass326.23
IUPAC Name[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@H](O)COc1ccc(COCCOC(C)C)cc1
InChIInChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/p+1/t17-/m0/s1
InChIKeyVHYCDWMUTMEGQY-KRWDZBQOSA-O
XLogP1.34
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide
CID 23471070
[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 4751881
[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylazanium
CID 6922817
(2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol
CID 94005035
[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6940656
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 86308160
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 24849134
[(2R)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 36688098
2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide
CID 89013807
1-(propan-2-ylamino)-3-[4-[2-(2-propan-2-yloxyethoxy)ethyl]phenoxy]propan-2-ol
CID 4713278
[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7721871
[(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium
CID 7165393

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium?
The IUPAC name of [(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium (CID 36688099) is [(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium?
The canonical SMILES for [(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium is CC(C)[NH2+]C[C@H](O)COc1ccc(COCCOC(C)C)cc1.
What is the InChIKey of [(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium?
The InChIKey is VHYCDWMUTMEGQY-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/p+1/t17-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium?
[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium has a molecular weight of 326.46 g/mol, XLogP of 1.34, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium is sourced from PubChem (CID 36688099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).