di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium

C20H33NO3P+ — CID 11048556

IUPACdi(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium
SMILESCC[N+](CC)(CC#Cc1ccccc1)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C20H33NO3P/c1-7-21(8-2,16-12-15-20-13-10-9-11-14-20)17-25(22,23-18(3)4)24-19(5)6/h9-11,13-14,18-19H,7-8,16-17H2,1-6H3/q+1
InChIKeyCXLVFSKLHSQFQZ-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.90
Rot. Bonds9

About di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium

di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium (PubChem CID 11048556) has the molecular formula C20H33NO3P+ and a molecular weight of 366.46 g/mol. Its IUPAC name is di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium.

Molecular Properties

Compound Namedi(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium
PubChem CID11048556
Molecular FormulaC20H33NO3P+
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Namedi(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium
SMILESCC[N+](CC)(CC#Cc1ccccc1)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C20H33NO3P/c1-7-21(8-2,16-12-15-20-13-10-9-11-14-20)17-25(22,23-18(3)4)24-19(5)6/h9-11,13-14,18-19H,7-8,16-17H2,1-6H3/q+1
InChIKeyCXLVFSKLHSQFQZ-UHFFFAOYSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium?
The IUPAC name of di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium (CID 11048556) is di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium.
What is the SMILES notation for di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium?
The canonical SMILES for di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium is CC[N+](CC)(CC#Cc1ccccc1)CP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium?
The InChIKey is CXLVFSKLHSQFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3P/c1-7-21(8-2,16-12-15-20-13-10-9-11-14-20)17-25(22,23-18(3)4)24-19(5)6/h9-11,13-14,18-19H,7-8,16-17H2,1-6H3/q+1.
What are the key properties of di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium?
di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium has a molecular weight of 366.46 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yloxy)phosphorylmethyl-diethyl-(3-phenylprop-2-ynyl)azanium is sourced from PubChem (CID 11048556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).