[(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium

C23H33N2O4+ — CID 100798652

IUPAC[(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium
SMILESCc1ccc(OC[C@H](O)C[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c(C(C)(C)C)c1
InChIInChI=1S/C23H33N2O4/c1-17-7-12-22(21(13-17)23(2,3)4)29-16-20(26)15-25(5,6)14-18-8-10-19(11-9-18)24(27)28/h7-13,20,26H,14-16H2,1-6H3/q+1/t20-/m1/s1
InChIKeyWHHPKWXLMQLYGN-HXUWFJFHSA-N
MW401.53 g/mol
LogP4.22
Rot. Bonds8

About [(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium

[(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium (PubChem CID 100798652) has the molecular formula C23H33N2O4+ and a molecular weight of 401.53 g/mol. Its IUPAC name is [(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Name[(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium
PubChem CID100798652
Molecular FormulaC23H33N2O4+
Molecular Weight401.53 g/mol
Exact Mass401.24
IUPAC Name[(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium
SMILESCc1ccc(OC[C@H](O)C[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c(C(C)(C)C)c1
InChIInChI=1S/C23H33N2O4/c1-17-7-12-22(21(13-17)23(2,3)4)29-16-20(26)15-25(5,6)14-18-8-10-19(11-9-18)24(27)28/h7-13,20,26H,14-16H2,1-6H3/q+1/t20-/m1/s1
InChIKeyWHHPKWXLMQLYGN-HXUWFJFHSA-N
XLogP4.22
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol
CID 100798686
benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium
CID 91670409
[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
1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 22419817
1-(2-tert-butyl-4-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43343245
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601
[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940353
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-(cyclopentylamino)propan-2-ol
CID 2304367
1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3416270
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34886987

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium?
The IUPAC name of [(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium (CID 100798652) is [(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium.
What is the SMILES notation for [(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium?
The canonical SMILES for [(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium is Cc1ccc(OC[C@H](O)C[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c(C(C)(C)C)c1.
What is the InChIKey of [(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium?
The InChIKey is WHHPKWXLMQLYGN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H33N2O4/c1-17-7-12-22(21(13-17)23(2,3)4)29-16-20(26)15-25(5,6)14-18-8-10-19(11-9-18)24(27)28/h7-13,20,26H,14-16H2,1-6H3/q+1/t20-/m1/s1.
What are the key properties of [(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium?
[(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium has a molecular weight of 401.53 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium is sourced from PubChem (CID 100798652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).