2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C19H30I2N2O6P+ — CID 59153675

IUPAC2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OCC(CNc1c(C)cc(I)cc1I)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C19H29I2N2O6P/c1-13(2)19(24)27-12-16(29-30(25,26)28-8-7-23(4,5)6)11-22-18-14(3)9-15(20)10-17(18)21/h9-10,16,22H,1,7-8,11-12H2,2-6H3/p+1
InChIKeyXLZYTMCJTVQQDD-UHFFFAOYSA-O
MW667.24 g/mol
LogP3.94
Rot. Bonds12

About 2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 59153675) has the molecular formula C19H30I2N2O6P+ and a molecular weight of 667.24 g/mol. Its IUPAC name is 2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID59153675
Molecular FormulaC19H30I2N2O6P+
Molecular Weight667.24 g/mol
Exact Mass666.99
IUPAC Name2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OCC(CNc1c(C)cc(I)cc1I)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C19H29I2N2O6P/c1-13(2)19(24)27-12-16(29-30(25,26)28-8-7-23(4,5)6)11-22-18-14(3)9-15(20)10-17(18)21/h9-10,16,22H,1,7-8,11-12H2,2-6H3/p+1
InChIKeyXLZYTMCJTVQQDD-UHFFFAOYSA-O
XLogP3.94
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.24
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59153663
2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 147748302
2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium
CID 135125532
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313030
2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170
butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate
CID 174822784
2-[hydroxy-[1-(2-methoxyethoxy)-3-prop-2-enoyloxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 59153667
2-(2-methylprop-2-enoyloxy)ethyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 168739596
2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
CID 22608904

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 59153675) is 2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is C=C(C)C(=O)OCC(CNc1c(C)cc(I)cc1I)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XLZYTMCJTVQQDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29I2N2O6P/c1-13(2)19(24)27-12-16(29-30(25,26)28-8-7-23(4,5)6)11-22-18-14(3)9-15(20)10-17(18)21/h9-10,16,22H,1,7-8,11-12H2,2-6H3/p+1.
What are the key properties of 2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 667.24 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 59153675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).