diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium

C23H26N3O2P+2 — CID 59404598

IUPACdiaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium
SMILESC[N+](CC(=O)OC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N
InChIInChI=1S/C23H25N3O2P/c1-26(23(24)25)17-22(27)28-18-29(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3,(H3,24,25)/q+1/p+1
InChIKeyHUQAIRDDPFIARG-UHFFFAOYSA-O
MW407.45 g/mol
LogP1.40
Rot. Bonds7

About diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium

diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium (PubChem CID 59404598) has the molecular formula C23H26N3O2P+2 and a molecular weight of 407.45 g/mol. Its IUPAC name is diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium.

Molecular Properties

Compound Namediaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium
PubChem CID59404598
Molecular FormulaC23H26N3O2P+2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Namediaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium
SMILESC[N+](CC(=O)OC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N
InChIInChI=1S/C23H25N3O2P/c1-26(23(24)25)17-22(27)28-18-29(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3,(H3,24,25)/q+1/p+1
InChIKeyHUQAIRDDPFIARG-UHFFFAOYSA-O
XLogP1.40
TPSA81.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-4-carboxybutanoyl]oxymethyl-triphenylphosphanium
CID 138521747
[2-(methoxymethoxy)-2-oxoethyl]-triphenylphosphanium
CID 23119083
[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]oxymethyl-triphenylphosphanium
CID 138522006
(2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide
CID 138521750
tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
methoxymethyl(triphenyl)phosphanium;hydrate
CID 87989481
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
2-carboxyethoxymethyl(triphenyl)phosphanium
CID 20558069
(2-ethoxy-2-oxoethyl)-triphenylphosphanium tetrafluoroborate
CID 12548333
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(3-amino-3-oxopropyl)-triphenylphosphanium acetate
CID 139243684
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium?
The IUPAC name of diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium (CID 59404598) is diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium.
What is the SMILES notation for diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium?
The canonical SMILES for diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium is C[N+](CC(=O)OC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N.
What is the InChIKey of diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium?
The InChIKey is HUQAIRDDPFIARG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O2P/c1-26(23(24)25)17-22(27)28-18-29(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3,(H3,24,25)/q+1/p+1.
What are the key properties of diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium?
diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium has a molecular weight of 407.45 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium is sourced from PubChem (CID 59404598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).