(2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol

C21H34NO2+ — CID 11918043

IUPAC(2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccccc1OC[C@@H](O)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H33NO2/c1-16(2)20-9-5-6-10-21(20)24-15-19(23)14-22-12-11-17-7-3-4-8-18(17)13-22/h5-6,9-10,16-19,23H,3-4,7-8,11-15H2,1-2H3/p+1/t17-,18+,19-/m0/s1
InChIKeyYHPJZFFADHNXOR-OTWHNJEPSA-O
MW332.51 g/mol
LogP2.64
Rot. Bonds6

About (2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol

(2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol (PubChem CID 11918043) has the molecular formula C21H34NO2+ and a molecular weight of 332.51 g/mol. Its IUPAC name is (2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
PubChem CID11918043
Molecular FormulaC21H34NO2+
Molecular Weight332.51 g/mol
Exact Mass332.26
IUPAC Name(2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccccc1OC[C@@H](O)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H33NO2/c1-16(2)20-9-5-6-10-21(20)24-15-19(23)14-22-12-11-17-7-3-4-8-18(17)13-22/h5-6,9-10,16-19,23H,3-4,7-8,11-15H2,1-2H3/p+1/t17-,18+,19-/m0/s1
InChIKeyYHPJZFFADHNXOR-OTWHNJEPSA-O
XLogP2.64
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4877000
1-(cyclooctylamino)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4799215
(2R)-1-[2-[(2S)-butan-2-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7025108
[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium
CID 2561565
1-[cyclohexyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol chloride
CID 46863798
1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol
CID 7025102
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
1-(2-propan-2-ylphenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898544
(2S)-1-(2-methoxyethylamino)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 39366264
(2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 124738429
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 6962968
2-[[[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-methylamino]methyl]cyclopentan-1-ol
CID 109394116

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol (CID 11918043) is (2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol is CC(C)c1ccccc1OC[C@@H](O)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is YHPJZFFADHNXOR-OTWHNJEPSA-O. The full InChI is InChI=1S/C21H33NO2/c1-16(2)20-9-5-6-10-21(20)24-15-19(23)14-22-12-11-17-7-3-4-8-18(17)13-22/h5-6,9-10,16-19,23H,3-4,7-8,11-15H2,1-2H3/p+1/t17-,18+,19-/m0/s1.
What are the key properties of (2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol?
(2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 332.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 11918043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).