[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium

C17H28NO2+ — CID 6543364

IUPAC[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium
SMILESC=CCc1ccccc1OC[C@@H](O)C[N+](C)(C)C(C)C
InChIInChI=1S/C17H28NO2/c1-6-9-15-10-7-8-11-17(15)20-13-16(19)12-18(4,5)14(2)3/h6-8,10-11,14,16,19H,1,9,12-13H2,2-5H3/q+1/t16-/m0/s1
InChIKeyLTPNWBALAIEAHJ-INIZCTEOSA-N
MW278.42 g/mol
LogP2.64
Rot. Bonds8

About [(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium

[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium (PubChem CID 6543364) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium
PubChem CID6543364
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium
SMILESC=CCc1ccccc1OC[C@@H](O)C[N+](C)(C)C(C)C
InChIInChI=1S/C17H28NO2/c1-6-9-15-10-7-8-11-17(15)20-13-16(19)12-18(4,5)14(2)3/h6-8,10-11,14,16,19H,1,9,12-13H2,2-5H3/q+1/t16-/m0/s1
InChIKeyLTPNWBALAIEAHJ-INIZCTEOSA-N
XLogP2.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2046985
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 66615141
1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4619097
1-(2-prop-2-enylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859409
1-(dicyclohexylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 22330841
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4137276
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 723040
cyclopentyl-[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]azanium
CID 2142734
1-(2-prop-2-enylphenoxy)propan-1-ol
CID 70371312
1-(2-propan-2-ylbenzimidazol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 44884546
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 155566405
3-[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 750544

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium?
The IUPAC name of [(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium (CID 6543364) is [(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium?
The canonical SMILES for [(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium is C=CCc1ccccc1OC[C@@H](O)C[N+](C)(C)C(C)C.
What is the InChIKey of [(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium?
The InChIKey is LTPNWBALAIEAHJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H28NO2/c1-6-9-15-10-7-8-11-17(15)20-13-16(19)12-18(4,5)14(2)3/h6-8,10-11,14,16,19H,1,9,12-13H2,2-5H3/q+1/t16-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium?
[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium has a molecular weight of 278.42 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium is sourced from PubChem (CID 6543364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).