bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium

C10H17IN2O3P+ — CID 102317880

IUPACbis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium
SMILESCC(C)(C)O[P+](I)(OCCC#N)OCCC#N
InChIInChI=1S/C10H17IN2O3P/c1-10(2,3)16-17(11,14-8-4-6-12)15-9-5-7-13/h4-5,8-9H2,1-3H3/q+1
InChIKeyDHXVBMQSPAPIDW-UHFFFAOYSA-N
MW371.14 g/mol
LogP3.77
Rot. Bonds7

About bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium

bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium (PubChem CID 102317880) has the molecular formula C10H17IN2O3P+ and a molecular weight of 371.14 g/mol. Its IUPAC name is bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium.

Molecular Properties

Compound Namebis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium
PubChem CID102317880
Molecular FormulaC10H17IN2O3P+
Molecular Weight371.14 g/mol
Exact Mass371.00
IUPAC Namebis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium
SMILESCC(C)(C)O[P+](I)(OCCC#N)OCCC#N
InChIInChI=1S/C10H17IN2O3P/c1-10(2,3)16-17(11,14-8-4-6-12)15-9-5-7-13/h4-5,8-9H2,1-3H3/q+1
InChIKeyDHXVBMQSPAPIDW-UHFFFAOYSA-N
XLogP3.77
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.14
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium?
The IUPAC name of bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium (CID 102317880) is bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium.
What is the SMILES notation for bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium?
The canonical SMILES for bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium is CC(C)(C)O[P+](I)(OCCC#N)OCCC#N.
What is the InChIKey of bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium?
The InChIKey is DHXVBMQSPAPIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN2O3P/c1-10(2,3)16-17(11,14-8-4-6-12)15-9-5-7-13/h4-5,8-9H2,1-3H3/q+1.
What are the key properties of bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium?
bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium has a molecular weight of 371.14 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium is sourced from PubChem (CID 102317880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).