(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol

C32H50NO3+ — CID 100798404

IUPAC(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol
SMILESCC1CC[N+](Cc2ccccc2)(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1
InChIInChI=1S/C32H50NO3/c1-25-15-17-33(18-16-25,22-26-11-9-8-10-12-26)23-28(34)24-35-19-20-36-30-14-13-27(31(2,3)4)21-29(30)32(5,6)7/h8-14,21,25,28,34H,15-20,22-24H2,1-7H3/q+1/t25?,28-,33?/m1/s1
InChIKeyUDENERIYCZQOBQ-SDBCIHFPSA-N
MW496.76 g/mol
LogP6.48
Rot. Bonds10

About (2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol

(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol (PubChem CID 100798404) has the molecular formula C32H50NO3+ and a molecular weight of 496.76 g/mol. Its IUPAC name is (2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol
PubChem CID100798404
Molecular FormulaC32H50NO3+
Molecular Weight496.76 g/mol
Exact Mass496.38
IUPAC Name(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol
SMILESCC1CC[N+](Cc2ccccc2)(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1
InChIInChI=1S/C32H50NO3/c1-25-15-17-33(18-16-25,22-26-11-9-8-10-12-26)23-28(34)24-35-19-20-36-30-14-13-27(31(2,3)4)21-29(30)32(5,6)7/h8-14,21,25,28,34H,15-20,22-24H2,1-7H3/q+1/t25?,28-,33?/m1/s1
InChIKeyUDENERIYCZQOBQ-SDBCIHFPSA-N
XLogP6.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.76
LogP ≤ 56.48
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'}

Analyze (2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 100798495
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 100798586
1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 91670465
1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol
CID 43842233
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
CID 45283755
[3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium
CID 91670395
[(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium
CID 100798450
benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium
CID 91670409
4-tert-butyl-1,2-bis[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]benzene
CID 139335896
(2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol
CID 100798686
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol
CID 100798861

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol?
The IUPAC name of (2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol (CID 100798404) is (2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol is CC1CC[N+](Cc2ccccc2)(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1.
What is the InChIKey of (2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol?
The InChIKey is UDENERIYCZQOBQ-SDBCIHFPSA-N. The full InChI is InChI=1S/C32H50NO3/c1-25-15-17-33(18-16-25,22-26-11-9-8-10-12-26)23-28(34)24-35-19-20-36-30-14-13-27(31(2,3)4)21-29(30)32(5,6)7/h8-14,21,25,28,34H,15-20,22-24H2,1-7H3/q+1/t25?,28-,33?/m1/s1.
What are the key properties of (2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol?
(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol has a molecular weight of 496.76 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol is sourced from PubChem (CID 100798404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).