[3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium

C29H46NO3+ — CID 91670395

IUPAC[3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[N+](C)(C)CC(O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C29H46NO3/c1-22-10-12-23(13-11-22)19-30(8,9)20-25(31)21-32-16-17-33-27-15-14-24(28(2,3)4)18-26(27)29(5,6)7/h10-15,18,25,31H,16-17,19-21H2,1-9H3/q+1
InChIKeyUBKBWXHKDJPUNV-UHFFFAOYSA-N
MW456.69 g/mol
LogP5.62
Rot. Bonds10

About [3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium

[3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium (PubChem CID 91670395) has the molecular formula C29H46NO3+ and a molecular weight of 456.69 g/mol. Its IUPAC name is [3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium
PubChem CID91670395
Molecular FormulaC29H46NO3+
Molecular Weight456.69 g/mol
Exact Mass456.35
IUPAC Name[3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[N+](C)(C)CC(O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C29H46NO3/c1-22-10-12-23(13-11-22)19-30(8,9)20-25(31)21-32-16-17-33-27-15-14-24(28(2,3)4)18-26(27)29(5,6)7/h10-15,18,25,31H,16-17,19-21H2,1-9H3/q+1
InChIKeyUBKBWXHKDJPUNV-UHFFFAOYSA-N
XLogP5.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.69
LogP ≤ 55.62
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

[(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
[(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium
CID 100798652
(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 100798495
1-(2,4-ditert-butylphenoxy)pentan-2-ol
CID 63470439
[4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide
CID 177328630
(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol
CID 100798404
2,4-ditert-butyl-1-[2-(1-methoxyethoxy)ethoxy]benzene
CID 20728990
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20985013
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
6-(2-tert-butyl-5-methylphenoxy)hexan-3-ol
CID 106802628
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium?
The IUPAC name of [3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium (CID 91670395) is [3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium.
What is the SMILES notation for [3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium?
The canonical SMILES for [3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium is Cc1ccc(C[N+](C)(C)CC(O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1.
What is the InChIKey of [3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium?
The InChIKey is UBKBWXHKDJPUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46NO3/c1-22-10-12-23(13-11-22)19-30(8,9)20-25(31)21-32-16-17-33-27-15-14-24(28(2,3)4)18-26(27)29(5,6)7/h10-15,18,25,31H,16-17,19-21H2,1-9H3/q+1.
What are the key properties of [3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium?
[3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium has a molecular weight of 456.69 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 91670395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).