2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite

C36H58IN4O5P — CID 142957533

IUPAC2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite
SMILESCN/C(C)=C(\CCCCCN1Cc2ccccc2C1=O)CCC1C(CCOOI)C(OP(OCCC#N)N(C)C(C)C)CCC1(C)C
InChIInChI=1S/C36H58IN4O5P/c1-27(2)40(7)47(44-24-13-22-38)45-34-19-21-36(4,5)33(32(34)20-25-43-46-37)18-17-29(28(3)39-6)14-9-8-12-23-41-26-30-15-10-11-16-31(30)35(41)42/h10-11,15-16,27,32-34,39H,8-9,12-14,17-21,23-26H2,1-7H3/b29-28+
InChIKeyIGZSOSXDVFFXMZ-ZQHSETAFSA-N
MW784.76 g/mol
LogP9.10
Rot. Bonds21

About 2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite

2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite (PubChem CID 142957533) has the molecular formula C36H58IN4O5P and a molecular weight of 784.76 g/mol. Its IUPAC name is 2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite.

Molecular Properties

Compound Name2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite
PubChem CID142957533
Molecular FormulaC36H58IN4O5P
Molecular Weight784.76 g/mol
Exact Mass784.32
IUPAC Name2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite
SMILESCN/C(C)=C(\CCCCCN1Cc2ccccc2C1=O)CCC1C(CCOOI)C(OP(OCCC#N)N(C)C(C)C)CCC1(C)C
InChIInChI=1S/C36H58IN4O5P/c1-27(2)40(7)47(44-24-13-22-38)45-34-19-21-36(4,5)33(32(34)20-25-43-46-37)18-17-29(28(3)39-6)14-9-8-12-23-41-26-30-15-10-11-16-31(30)35(41)42/h10-11,15-16,27,32-34,39H,8-9,12-14,17-21,23-26H2,1-7H3/b29-28+
InChIKeyIGZSOSXDVFFXMZ-ZQHSETAFSA-N
XLogP9.10
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.76
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite?
The IUPAC name of 2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite (CID 142957533) is 2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite.
What is the SMILES notation for 2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite?
The canonical SMILES for 2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite is CN/C(C)=C(\CCCCCN1Cc2ccccc2C1=O)CCC1C(CCOOI)C(OP(OCCC#N)N(C)C(C)C)CCC1(C)C.
What is the InChIKey of 2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite?
The InChIKey is IGZSOSXDVFFXMZ-ZQHSETAFSA-N. The full InChI is InChI=1S/C36H58IN4O5P/c1-27(2)40(7)47(44-24-13-22-38)45-34-19-21-36(4,5)33(32(34)20-25-43-46-37)18-17-29(28(3)39-6)14-9-8-12-23-41-26-30-15-10-11-16-31(30)35(41)42/h10-11,15-16,27,32-34,39H,8-9,12-14,17-21,23-26H2,1-7H3/b29-28+.
What are the key properties of 2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite?
2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite has a molecular weight of 784.76 g/mol, XLogP of 9.10, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-cyanoethoxy-[methyl(propan-2-yl)amino]phosphanyl]oxy-3,3-dimethyl-2-[(3E)-3-[1-(methylamino)ethylidene]-8-(3-oxo-1H-isoindol-2-yl)octyl]cyclohexyl]ethoxy hypoiodite is sourced from PubChem (CID 142957533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).