2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide

C30H38IN2O4P — CID 131745688

IUPAC2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide
SMILESCN(CC(=O)NCCOCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C30H37N2O4P.HI/c1-30(2,3)36-29(34)32(4)24-28(33)31-20-21-35-22-23-37(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;/h5-19H,20-24H2,1-4H3;1H
InChIKeyBXDWHMYWAPWEIQ-UHFFFAOYSA-N
MW648.52 g/mol
LogP0.98
Rot. Bonds11

About 2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide

2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide (PubChem CID 131745688) has the molecular formula C30H38IN2O4P and a molecular weight of 648.52 g/mol. Its IUPAC name is 2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide.

Molecular Properties

Compound Name2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide
PubChem CID131745688
Molecular FormulaC30H38IN2O4P
Molecular Weight648.52 g/mol
Exact Mass648.16
IUPAC Name2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide
SMILESCN(CC(=O)NCCOCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C30H37N2O4P.HI/c1-30(2,3)36-29(34)32(4)24-28(33)31-20-21-35-22-23-37(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;/h5-19H,20-24H2,1-4H3;1H
InChIKeyBXDWHMYWAPWEIQ-UHFFFAOYSA-N
XLogP0.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.52
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide?
The IUPAC name of 2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide (CID 131745688) is 2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide.
What is the SMILES notation for 2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide?
The canonical SMILES for 2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide is CN(CC(=O)NCCOCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.[I-].
What is the InChIKey of 2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide?
The InChIKey is BXDWHMYWAPWEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N2O4P.HI/c1-30(2,3)36-29(34)32(4)24-28(33)31-20-21-35-22-23-37(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;/h5-19H,20-24H2,1-4H3;1H.
What are the key properties of 2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide?
2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide has a molecular weight of 648.52 g/mol, XLogP of 0.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide is sourced from PubChem (CID 131745688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).