[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium

C17H30NO3+ — CID 100798601

IUPAC[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
SMILESCOc1ccc(OC[C@@H](O)C[N+](C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C17H30NO3/c1-17(2,3)15-10-14(20-7)8-9-16(15)21-12-13(19)11-18(4,5)6/h8-10,13,19H,11-12H2,1-7H3/q+1/t13-/m0/s1
InChIKeySYQWQHSNOSIMCW-ZDUSSCGKSA-N
MW296.43 g/mol
LogP2.44
Rot. Bonds6

About [(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium

[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium (PubChem CID 100798601) has the molecular formula C17H30NO3+ and a molecular weight of 296.43 g/mol. Its IUPAC name is [(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
PubChem CID100798601
Molecular FormulaC17H30NO3+
Molecular Weight296.43 g/mol
Exact Mass296.22
IUPAC Name[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
SMILESCOc1ccc(OC[C@@H](O)C[N+](C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C17H30NO3/c1-17(2,3)15-10-14(20-7)8-9-16(15)21-12-13(19)11-18(4,5)6/h8-10,13,19H,11-12H2,1-7H3/q+1/t13-/m0/s1
InChIKeySYQWQHSNOSIMCW-ZDUSSCGKSA-N
XLogP2.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 52.44
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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Related Compounds

1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
1-(2-tert-butyl-4-methoxyphenoxy)-3-(ethylamino)propan-2-ol
CID 43090696
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 41135244
2-[[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 39915376
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 7998050
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium
CID 2129327
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 2532633
1-amino-4-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 64812535
(2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108841
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-amine
CID 62038909
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 92946315

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium (CID 100798601) is [(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium is COc1ccc(OC[C@@H](O)C[N+](C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium?
The InChIKey is SYQWQHSNOSIMCW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30NO3/c1-17(2,3)15-10-14(20-7)8-9-16(15)21-12-13(19)11-18(4,5)6/h8-10,13,19H,11-12H2,1-7H3/q+1/t13-/m0/s1.
What are the key properties of [(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium?
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium has a molecular weight of 296.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 100798601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).