bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate

C21H40ClN2O6P — CID 141174640

IUPACbis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate
SMILESCC(C)(C)[NH3+].CC(C)(C)[NH3+].CCCCC(OC(=O)C(Cl)Oc1ccccc1)P(=O)([O-])[O-]
InChIInChI=1S/C13H18ClO6P.2C4H11N/c1-2-3-9-11(21(16,17)18)20-13(15)12(14)19-10-7-5-4-6-8-10;2*1-4(2,3)5/h4-8,11-12H,2-3,9H2,1H3,(H2,16,17,18);2*5H2,1-3H3
InChIKeyVGPADHBBFPTSBL-UHFFFAOYSA-N
MW482.99 g/mol
LogP1.66
Rot. Bonds8

About bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate

bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate (PubChem CID 141174640) has the molecular formula C21H40ClN2O6P and a molecular weight of 482.99 g/mol. Its IUPAC name is bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate.

Molecular Properties

Compound Namebis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate
PubChem CID141174640
Molecular FormulaC21H40ClN2O6P
Molecular Weight482.99 g/mol
Exact Mass482.23
IUPAC Namebis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate
SMILESCC(C)(C)[NH3+].CC(C)(C)[NH3+].CCCCC(OC(=O)C(Cl)Oc1ccccc1)P(=O)([O-])[O-]
InChIInChI=1S/C13H18ClO6P.2C4H11N/c1-2-3-9-11(21(16,17)18)20-13(15)12(14)19-10-7-5-4-6-8-10;2*1-4(2,3)5/h4-8,11-12H,2-3,9H2,1H3,(H2,16,17,18);2*5H2,1-3H3
InChIKeyVGPADHBBFPTSBL-UHFFFAOYSA-N
XLogP1.66
TPSA154.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate?
The IUPAC name of bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate (CID 141174640) is bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate.
What is the SMILES notation for bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate?
The canonical SMILES for bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate is CC(C)(C)[NH3+].CC(C)(C)[NH3+].CCCCC(OC(=O)C(Cl)Oc1ccccc1)P(=O)([O-])[O-].
What is the InChIKey of bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate?
The InChIKey is VGPADHBBFPTSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClO6P.2C4H11N/c1-2-3-9-11(21(16,17)18)20-13(15)12(14)19-10-7-5-4-6-8-10;2*1-4(2,3)5/h4-8,11-12H,2-3,9H2,1H3,(H2,16,17,18);2*5H2,1-3H3.
What are the key properties of bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate?
bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate has a molecular weight of 482.99 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate is sourced from PubChem (CID 141174640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).