2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium

C17H24N2O8P+ — CID 130350593

IUPAC2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
SMILESCOP(=O)(OCC[N+](C)(C)C)Oc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H24N2O8P/c1-19(2,3)11-12-25-28(23,24-4)27-14-7-5-13(6-8-14)17(22)26-18-15(20)9-10-16(18)21/h5-8H,9-12H2,1-4H3/q+1
InChIKeySKDBNWIHLGMBDT-UHFFFAOYSA-N
MW415.36 g/mol
LogP1.76
Rot. Bonds9

About 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium

2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 130350593) has the molecular formula C17H24N2O8P+ and a molecular weight of 415.36 g/mol. Its IUPAC name is 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID130350593
Molecular FormulaC17H24N2O8P+
Molecular Weight415.36 g/mol
Exact Mass415.13
IUPAC Name2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
SMILESCOP(=O)(OCC[N+](C)(C)C)Oc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H24N2O8P/c1-19(2,3)11-12-25-28(23,24-4)27-14-7-5-13(6-8-14)17(22)26-18-15(20)9-10-16(18)21/h5-8H,9-12H2,1-4H3/q+1
InChIKeySKDBNWIHLGMBDT-UHFFFAOYSA-N
XLogP1.76
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[methoxy-(4-methoxycarbonylphenoxy)phosphoryl]oxyethyl-trimethylazanium
CID 130350541
(2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate
CID 19969049
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-[(4-methylphenyl)methyl]benzoate;ethane;1-methoxy-4-methylbenzene
CID 144616966
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
2-[methoxy(2-methoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 174291074
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate
CID 19967587
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate
CID 102039572
2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 163641809

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium (CID 130350593) is 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium is COP(=O)(OCC[N+](C)(C)C)Oc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is SKDBNWIHLGMBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O8P/c1-19(2,3)11-12-25-28(23,24-4)27-14-7-5-13(6-8-14)17(22)26-18-15(20)9-10-16(18)21/h5-8H,9-12H2,1-4H3/q+1.
What are the key properties of 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium?
2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 415.36 g/mol, XLogP of 1.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 130350593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).