trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium

C11H18N2O6P+ — CID 54381796

IUPACtrimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium
SMILESC[N+](C)(C)CC(OP(=O)(O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N2O6P/c1-13(2,3)8-11(19-20(16,17)18)9-4-6-10(7-5-9)12(14)15/h4-7,11H,8H2,1-3H3,(H-,16,17,18)/p+1
InChIKeyVALAFOXMZIGEOF-UHFFFAOYSA-O
MW305.25 g/mol
LogP1.45
Rot. Bonds6

About trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium

trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium (PubChem CID 54381796) has the molecular formula C11H18N2O6P+ and a molecular weight of 305.25 g/mol. Its IUPAC name is trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium
PubChem CID54381796
Molecular FormulaC11H18N2O6P+
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Nametrimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium
SMILESC[N+](C)(C)CC(OP(=O)(O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N2O6P/c1-13(2,3)8-11(19-20(16,17)18)9-4-6-10(7-5-9)12(14)15/h4-7,11H,8H2,1-3H3,(H-,16,17,18)/p+1
InChIKeyVALAFOXMZIGEOF-UHFFFAOYSA-O
XLogP1.45
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.45
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium?
The IUPAC name of trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium (CID 54381796) is trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium?
The canonical SMILES for trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium is C[N+](C)(C)CC(OP(=O)(O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium?
The InChIKey is VALAFOXMZIGEOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N2O6P/c1-13(2,3)8-11(19-20(16,17)18)9-4-6-10(7-5-9)12(14)15/h4-7,11H,8H2,1-3H3,(H-,16,17,18)/p+1.
What are the key properties of trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium?
trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium has a molecular weight of 305.25 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(4-nitrophenyl)-2-phosphonooxyethyl]azanium is sourced from PubChem (CID 54381796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).