bis(butan-2-ylazanium);2-hexoxyethyl phosphate

C16H41N2O5P — CID 71432212

IUPACbis(butan-2-ylazanium);2-hexoxyethyl phosphate
SMILESCCC(C)[NH3+].CCC(C)[NH3+].CCCCCCOCCOP(=O)([O-])[O-]
InChIInChI=1S/C8H19O5P.2C4H11N/c1-2-3-4-5-6-12-7-8-13-14(9,10)11;2*1-3-4(2)5/h2-8H2,1H3,(H2,9,10,11);2*4H,3,5H2,1-2H3
InChIKeyJJBCUSRVJWRSLH-UHFFFAOYSA-N
MW372.49 g/mol
LogP0.48
Rot. Bonds11

About bis(butan-2-ylazanium);2-hexoxyethyl phosphate

bis(butan-2-ylazanium);2-hexoxyethyl phosphate (PubChem CID 71432212) has the molecular formula C16H41N2O5P and a molecular weight of 372.49 g/mol. Its IUPAC name is bis(butan-2-ylazanium);2-hexoxyethyl phosphate.

Molecular Properties

Compound Namebis(butan-2-ylazanium);2-hexoxyethyl phosphate
PubChem CID71432212
Molecular FormulaC16H41N2O5P
Molecular Weight372.49 g/mol
Exact Mass372.28
IUPAC Namebis(butan-2-ylazanium);2-hexoxyethyl phosphate
SMILESCCC(C)[NH3+].CCC(C)[NH3+].CCCCCCOCCOP(=O)([O-])[O-]
InChIInChI=1S/C8H19O5P.2C4H11N/c1-2-3-4-5-6-12-7-8-13-14(9,10)11;2*1-3-4(2)5/h2-8H2,1H3,(H2,9,10,11);2*4H,3,5H2,1-2H3
InChIKeyJJBCUSRVJWRSLH-UHFFFAOYSA-N
XLogP0.48
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(2-tridecoxyethoxy)ethyl] phosphate
CID 20977113
[(2R)-2-azaniumyl-3-hexadecoxypropyl] phosphate
CID 86289358
dilithium;tridecyl phosphate
CID 159999815
disodium;zinc;bis(hexadecyl phosphate)
CID 71736811
dilithium;tetradecyl phosphate
CID 139820221
calcium dotriacontyl phosphate
CID 164901019
aluminum nonyl phosphate
CID 19089706
azanium tetradecyl phosphate
CID 19028533
calcium tetradecyl phosphate
CID 172742428
bis(neodymium(3+));octyl phosphate
CID 141387677
dipotassium;tetradecyl phosphate
CID 11089999
calcium;sodium;pentadecyl phosphate
CID 172731404

Frequently Asked Questions

What is the IUPAC name of bis(butan-2-ylazanium);2-hexoxyethyl phosphate?
The IUPAC name of bis(butan-2-ylazanium);2-hexoxyethyl phosphate (CID 71432212) is bis(butan-2-ylazanium);2-hexoxyethyl phosphate.
What is the SMILES notation for bis(butan-2-ylazanium);2-hexoxyethyl phosphate?
The canonical SMILES for bis(butan-2-ylazanium);2-hexoxyethyl phosphate is CCC(C)[NH3+].CCC(C)[NH3+].CCCCCCOCCOP(=O)([O-])[O-].
What is the InChIKey of bis(butan-2-ylazanium);2-hexoxyethyl phosphate?
The InChIKey is JJBCUSRVJWRSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O5P.2C4H11N/c1-2-3-4-5-6-12-7-8-13-14(9,10)11;2*1-3-4(2)5/h2-8H2,1H3,(H2,9,10,11);2*4H,3,5H2,1-2H3.
What are the key properties of bis(butan-2-ylazanium);2-hexoxyethyl phosphate?
bis(butan-2-ylazanium);2-hexoxyethyl phosphate has a molecular weight of 372.49 g/mol, XLogP of 0.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-2-ylazanium);2-hexoxyethyl phosphate is sourced from PubChem (CID 71432212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).