[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium

C23H34N2O2+2 — CID 2561565

IUPAC[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium
SMILESCC(C)c1ccccc1OC[C@H](O)C[NH2+][C@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C23H32N2O2/c1-18(2)22-10-6-7-11-23(22)27-17-21(26)14-24-20-12-13-25(16-20)15-19-8-4-3-5-9-19/h3-11,18,20-21,24,26H,12-17H2,1-2H3/p+2/t20-,21+/m0/s1
InChIKeyJNEBDUFKUCXJOW-LEWJYISDSA-P
MW370.54 g/mol
LogP0.97
Rot. Bonds9

About [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium

[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium (PubChem CID 2561565) has the molecular formula C23H34N2O2+2 and a molecular weight of 370.54 g/mol. Its IUPAC name is [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium.

Molecular Properties

Compound Name[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium
PubChem CID2561565
Molecular FormulaC23H34N2O2+2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium
SMILESCC(C)c1ccccc1OC[C@H](O)C[NH2+][C@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C23H32N2O2/c1-18(2)22-10-6-7-11-23(22)27-17-21(26)14-24-20-12-13-25(16-20)15-19-8-4-3-5-9-19/h3-11,18,20-21,24,26H,12-17H2,1-2H3/p+2/t20-,21+/m0/s1
InChIKeyJNEBDUFKUCXJOW-LEWJYISDSA-P
XLogP0.97
TPSA50.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium with MolForge

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Related Compounds

[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
CID 2561378
[(2R)-3-[2-[(2R)-butan-2-yl]phenoxy]-2-hydroxypropyl]-cyclopentylazanium
CID 7187890
(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
(1-benzylpiperidin-1-ium-4-yl)-[(2R)-2-hydroxyhexyl]azanium
CID 7100266
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 6962968
1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 4751891
1-(cyclooctylamino)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4799215
1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol
CID 7025102
[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]-cyclohexylazanium
CID 7420719
1-[cyclohexyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol chloride
CID 46863798
(1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate)
CID 110182188
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium?
The IUPAC name of [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium (CID 2561565) is [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium.
What is the SMILES notation for [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium?
The canonical SMILES for [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium is CC(C)c1ccccc1OC[C@H](O)C[NH2+][C@H]1CC[NH+](Cc2ccccc2)C1.
What is the InChIKey of [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium?
The InChIKey is JNEBDUFKUCXJOW-LEWJYISDSA-P. The full InChI is InChI=1S/C23H32N2O2/c1-18(2)22-10-6-7-11-23(22)27-17-21(26)14-24-20-12-13-25(16-20)15-19-8-4-3-5-9-19/h3-11,18,20-21,24,26H,12-17H2,1-2H3/p+2/t20-,21+/m0/s1.
What are the key properties of [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium?
[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium has a molecular weight of 370.54 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium is sourced from PubChem (CID 2561565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).