2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide

C9H23IN2O6P2-2 — CID 23422714

IUPAC2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide
SMILESC[NH+](CC[N+](C)(C)CCP(=O)([O-])[O-])CCP(=O)([O-])O.[I-]
InChIInChI=1S/C9H24N2O6P2.HI/c1-10(5-8-18(12,13)14)4-6-11(2,3)7-9-19(15,16)17;/h4-9H2,1-3H3,(H3-,12,13,14,15,16,17);1H/p-2
InChIKeyQIZOLHLUEDAZAN-UHFFFAOYSA-L
MW444.14 g/mol
LogP-6.96
Rot. Bonds9

About 2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide

2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide (PubChem CID 23422714) has the molecular formula C9H23IN2O6P2-2 and a molecular weight of 444.14 g/mol. Its IUPAC name is 2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide.

Molecular Properties

Compound Name2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide
PubChem CID23422714
Molecular FormulaC9H23IN2O6P2-2
Molecular Weight444.14 g/mol
Exact Mass444.01
IUPAC Name2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide
SMILESC[NH+](CC[N+](C)(C)CCP(=O)([O-])[O-])CCP(=O)([O-])O.[I-]
InChIInChI=1S/C9H24N2O6P2.HI/c1-10(5-8-18(12,13)14)4-6-11(2,3)7-9-19(15,16)17;/h4-9H2,1-3H3,(H3-,12,13,14,15,16,17);1H/p-2
InChIKeyQIZOLHLUEDAZAN-UHFFFAOYSA-L
XLogP-6.96
TPSA127.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.14
LogP ≤ 5-6.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hydroxy-[2-(trimethylazaniumyl)ethyl]phosphinate
CID 4242130
2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl-hydroxyphosphinate
CID 172696241
2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate
CID 172841486
dihydrogen phosphate;dodecyl-dimethyl-nonylazanium
CID 122481275
decyl-dimethyl-octylazanium;dihydrogen phosphate
CID 122481601
hydroxy-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]phosphinate
CID 172848075
dihydrogen phosphate;2-hydroxyethyl-dimethyl-propylazanium
CID 23459330
dimethyl(dioctadecyl)azanium phosphate
CID 22751703
tris(heptyl-dimethyl-nonylazanium);phosphate
CID 175158605
hydrogen phosphate;bis(tetramethylazanium)
CID 14746851
hydroxy(2-hydroxyethyl)phosphinate
CID 25246079
dimethyl-octyl-(3-phosphonopropyl)azanium
CID 146680043

Frequently Asked Questions

What is the IUPAC name of 2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide?
The IUPAC name of 2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide (CID 23422714) is 2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide.
What is the SMILES notation for 2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide?
The canonical SMILES for 2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide is C[NH+](CC[N+](C)(C)CCP(=O)([O-])[O-])CCP(=O)([O-])O.[I-].
What is the InChIKey of 2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide?
The InChIKey is QIZOLHLUEDAZAN-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H24N2O6P2.HI/c1-10(5-8-18(12,13)14)4-6-11(2,3)7-9-19(15,16)17;/h4-9H2,1-3H3,(H3-,12,13,14,15,16,17);1H/p-2.
What are the key properties of 2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide?
2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide has a molecular weight of 444.14 g/mol, XLogP of -6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[dimethyl(2-phosphonatoethyl)azaniumyl]ethyl-methylazaniumyl]ethyl-hydroxyphosphinate iodide is sourced from PubChem (CID 23422714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).