[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium

C12H19N2O4+ — CID 15564385

IUPAC[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)C(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N2O4/c1-14(2,3)11(8-15)12(16)9-4-6-10(7-5-9)13(17)18/h4-7,11-12,15-16H,8H2,1-3H3/q+1
InChIKeyNNNRZPBUPNYNHX-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.70
Rot. Bonds5

About [1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium

[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium (PubChem CID 15564385) has the molecular formula C12H19N2O4+ and a molecular weight of 255.29 g/mol. Its IUPAC name is [1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
PubChem CID15564385
Molecular FormulaC12H19N2O4+
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)C(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N2O4/c1-14(2,3)11(8-15)12(16)9-4-6-10(7-5-9)13(17)18/h4-7,11-12,15-16H,8H2,1-3H3/q+1
InChIKeyNNNRZPBUPNYNHX-UHFFFAOYSA-N
XLogP0.70
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
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'}

Analyze [1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
bis(4-nitrophenyl)methanol
CID 12768612
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol
CID 55276773
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496

Frequently Asked Questions

What is the IUPAC name of [1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium?
The IUPAC name of [1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium (CID 15564385) is [1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium.
What is the SMILES notation for [1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium?
The canonical SMILES for [1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium is C[N+](C)(C)C(CO)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium?
The InChIKey is NNNRZPBUPNYNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N2O4/c1-14(2,3)11(8-15)12(16)9-4-6-10(7-5-9)13(17)18/h4-7,11-12,15-16H,8H2,1-3H3/q+1.
What are the key properties of [1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium?
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium has a molecular weight of 255.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium is sourced from PubChem (CID 15564385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).