2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium

C15H33N3OP+ — CID 87077983

IUPAC2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium
SMILESCC(C)N(C(C)C)[P+](O)(CCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C15H33N3OP/c1-12(2)17(13(3)4)20(19,11-9-10-16)18(14(5)6)15(7)8/h12-15,19H,9,11H2,1-8H3/q+1
InChIKeyYIEXATCLYXRRGZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.89
Rot. Bonds8

About 2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium

2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium (PubChem CID 87077983) has the molecular formula C15H33N3OP+ and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium.

Molecular Properties

Compound Name2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium
PubChem CID87077983
Molecular FormulaC15H33N3OP+
Molecular Weight302.42 g/mol
Exact Mass302.24
IUPAC Name2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium
SMILESCC(C)N(C(C)C)[P+](O)(CCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C15H33N3OP/c1-12(2)17(13(3)4)20(19,11-9-10-16)18(14(5)6)15(7)8/h12-15,19H,9,11H2,1-8H3/q+1
InChIKeyYIEXATCLYXRRGZ-UHFFFAOYSA-N
XLogP3.89
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium?
The IUPAC name of 2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium (CID 87077983) is 2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium.
What is the SMILES notation for 2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium?
The canonical SMILES for 2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium is CC(C)N(C(C)C)[P+](O)(CCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium?
The InChIKey is YIEXATCLYXRRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3OP/c1-12(2)17(13(3)4)20(19,11-9-10-16)18(14(5)6)15(7)8/h12-15,19H,9,11H2,1-8H3/q+1.
What are the key properties of 2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium?
2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium has a molecular weight of 302.42 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium is sourced from PubChem (CID 87077983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).