[2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate

C20H18N4O7 — CID 2749383

IUPAC[2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[NH3+]c1ccccc1CCc1ccccc1
InChIInChI=1S/C14H15N.C6H3N3O7/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-9H,10-11,15H2;1-2,10H
InChIKeyPTWLTIGSULMPTD-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.83
Rot. Bonds6

About [2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate

[2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate (PubChem CID 2749383) has the molecular formula C20H18N4O7 and a molecular weight of 426.39 g/mol. Its IUPAC name is [2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate.

Molecular Properties

Compound Name[2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate
PubChem CID2749383
Molecular FormulaC20H18N4O7
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name[2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[NH3+]c1ccccc1CCc1ccccc1
InChIInChI=1S/C14H15N.C6H3N3O7/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-9H,10-11,15H2;1-2,10H
InChIKeyPTWLTIGSULMPTD-UHFFFAOYSA-N
XLogP2.83
TPSA180.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
4-bromo-1-nitro-2-(2-phenylethyl)benzene
CID 58425619
1,3,5-trinitro-2-(4-phenylbutoxy)benzene
CID 175210852
N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol
CID 44888021
2-[2-(3-nitrophenyl)ethyl]benzoic acid
CID 16640728
3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid
CID 175193188
N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol
CID 71389972
2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate
CID 175684338

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate?
The IUPAC name of [2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate (CID 2749383) is [2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate.
What is the SMILES notation for [2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate?
The canonical SMILES for [2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate is O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[NH3+]c1ccccc1CCc1ccccc1.
What is the InChIKey of [2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate?
The InChIKey is PTWLTIGSULMPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N.C6H3N3O7/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-9H,10-11,15H2;1-2,10H.
What are the key properties of [2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate?
[2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate has a molecular weight of 426.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate is sourced from PubChem (CID 2749383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).