chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium

C9H19ClN2OP+ — CID 22605280

IUPACchlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium
SMILESCC(C)[N+](OCCC#N)(PCl)C(C)C
InChIInChI=1S/C9H19ClN2OP/c1-8(2)12(14-10,9(3)4)13-7-5-6-11/h8-9,14H,5,7H2,1-4H3/q+1
InChIKeyZCXHYBXRDAHUOW-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.21
Rot. Bonds6

About chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium

chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium (PubChem CID 22605280) has the molecular formula C9H19ClN2OP+ and a molecular weight of 237.69 g/mol. Its IUPAC name is chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium.

Molecular Properties

Compound Namechlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium
PubChem CID22605280
Molecular FormulaC9H19ClN2OP+
Molecular Weight237.69 g/mol
Exact Mass237.09
IUPAC Namechlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium
SMILESCC(C)[N+](OCCC#N)(PCl)C(C)C
InChIInChI=1S/C9H19ClN2OP/c1-8(2)12(14-10,9(3)4)13-7-5-6-11/h8-9,14H,5,7H2,1-4H3/q+1
InChIKeyZCXHYBXRDAHUOW-UHFFFAOYSA-N
XLogP3.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium?
The IUPAC name of chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium (CID 22605280) is chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium.
What is the SMILES notation for chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium?
The canonical SMILES for chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium is CC(C)[N+](OCCC#N)(PCl)C(C)C.
What is the InChIKey of chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium?
The InChIKey is ZCXHYBXRDAHUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClN2OP/c1-8(2)12(14-10,9(3)4)13-7-5-6-11/h8-9,14H,5,7H2,1-4H3/q+1.
What are the key properties of chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium?
chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium has a molecular weight of 237.69 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorophosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium is sourced from PubChem (CID 22605280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).