[1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium

C22H30NO2S+ — CID 18343418

IUPAC[1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium
SMILESCCC1(CC)c2cc(O)ccc2CC(SCCOc2ccccc2)C1[NH3+]
InChIInChI=1S/C22H29NO2S/c1-3-22(4-2)19-15-17(24)11-10-16(19)14-20(21(22)23)26-13-12-25-18-8-6-5-7-9-18/h5-11,15,20-21,24H,3-4,12-14,23H2,1-2H3/p+1
InChIKeyZKFSQFLQFITGIE-UHFFFAOYSA-O
MW372.55 g/mol
LogP3.80
Rot. Bonds7

About [1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium

[1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium (PubChem CID 18343418) has the molecular formula C22H30NO2S+ and a molecular weight of 372.55 g/mol. Its IUPAC name is [1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium.

Molecular Properties

Compound Name[1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium
PubChem CID18343418
Molecular FormulaC22H30NO2S+
Molecular Weight372.55 g/mol
Exact Mass372.20
IUPAC Name[1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium
SMILESCCC1(CC)c2cc(O)ccc2CC(SCCOc2ccccc2)C1[NH3+]
InChIInChI=1S/C22H29NO2S/c1-3-22(4-2)19-15-17(24)11-10-16(19)14-20(21(22)23)26-13-12-25-18-8-6-5-7-9-18/h5-11,15,20-21,24H,3-4,12-14,23H2,1-2H3/p+1
InChIKeyZKFSQFLQFITGIE-UHFFFAOYSA-O
XLogP3.80
TPSA57.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol
CID 18343373
7-(chloroamino)-8,8-dimethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol
CID 142001695
[3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium
CID 18377141
(6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethoxy)-6,7-dihydro-5H-naphthalen-2-ol
CID 57221306
3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid
CID 18343367
[(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium
CID 59925107
(6S,7S)-7-amino-8,8-dimethyl-6-phenoxy-6,7-dihydro-5H-naphthalen-2-ol
CID 20751625
[7-hydroxy-1,1-dimethyl-3-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium
CID 18343446
7-amino-8,8-dimethyl-6-(2-methylpropylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol
CID 18343453
benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol
CID 145309213
2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid
CID 66674723
3-(2-phenoxyethylsulfanylmethyl)azetidine
CID 66289679

Frequently Asked Questions

What is the IUPAC name of [1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium?
The IUPAC name of [1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium (CID 18343418) is [1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium.
What is the SMILES notation for [1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium?
The canonical SMILES for [1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium is CCC1(CC)c2cc(O)ccc2CC(SCCOc2ccccc2)C1[NH3+].
What is the InChIKey of [1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium?
The InChIKey is ZKFSQFLQFITGIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29NO2S/c1-3-22(4-2)19-15-17(24)11-10-16(19)14-20(21(22)23)26-13-12-25-18-8-6-5-7-9-18/h5-11,15,20-21,24H,3-4,12-14,23H2,1-2H3/p+1.
What are the key properties of [1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium?
[1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium has a molecular weight of 372.55 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium is sourced from PubChem (CID 18343418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).