(2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol

C24H42NO3+ — CID 100798282

IUPAC(2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+]2(C)CCCC2)cc1
InChIInChI=1S/C24H42NO3/c1-23(2,3)19-24(4,5)20-9-11-22(12-10-20)28-16-15-27-18-21(26)17-25(6)13-7-8-14-25/h9-12,21,26H,7-8,13-19H2,1-6H3/q+1/t21-/m0/s1
InChIKeyNUIQDIJULDUKBP-NRFANRHFSA-N
MW392.60 g/mol
LogP4.40
Rot. Bonds10

About (2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol

(2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol (PubChem CID 100798282) has the molecular formula C24H42NO3+ and a molecular weight of 392.60 g/mol. Its IUPAC name is (2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
PubChem CID100798282
Molecular FormulaC24H42NO3+
Molecular Weight392.60 g/mol
Exact Mass392.32
IUPAC Name(2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+]2(C)CCCC2)cc1
InChIInChI=1S/C24H42NO3/c1-23(2,3)19-24(4,5)20-9-11-22(12-10-20)28-16-15-27-18-21(26)17-25(6)13-7-8-14-25/h9-12,21,26H,7-8,13-19H2,1-6H3/q+1/t21-/m0/s1
InChIKeyNUIQDIJULDUKBP-NRFANRHFSA-N
XLogP4.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide
CID 137321548
1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
CID 91670379
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
(R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium
CID 124768456
sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243325
1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 130452071
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
CID 100798354
[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
CID 27532172
2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 101340597
2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride
CID 173054273
1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807362
N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
CID 19818977

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol?
The IUPAC name of (2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol (CID 100798282) is (2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol is CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+]2(C)CCCC2)cc1.
What is the InChIKey of (2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol?
The InChIKey is NUIQDIJULDUKBP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H42NO3/c1-23(2,3)19-24(4,5)20-9-11-22(12-10-20)28-16-15-27-18-21(26)17-25(6)13-7-8-14-25/h9-12,21,26H,7-8,13-19H2,1-6H3/q+1/t21-/m0/s1.
What are the key properties of (2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol?
(2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol has a molecular weight of 392.60 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol is sourced from PubChem (CID 100798282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).