2-aminoethyl phosphate;bis(tetrabutylazanium)

C34H78N3O4P — CID 175788727

IUPAC2-aminoethyl phosphate;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.NCCOP(=O)([O-])[O-]
InChIInChI=1S/2C16H36N.C2H8NO4P/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1-2-7-8(4,5)6/h2*5-16H2,1-4H3;1-3H2,(H2,4,5,6)/q2*+1;/p-2
InChIKeyBYNWMEYTOCJDJL-UHFFFAOYSA-L
MW623.99 g/mol
LogP7.80
Rot. Bonds27

About 2-aminoethyl phosphate;bis(tetrabutylazanium)

2-aminoethyl phosphate;bis(tetrabutylazanium) (PubChem CID 175788727) has the molecular formula C34H78N3O4P and a molecular weight of 623.99 g/mol. Its IUPAC name is 2-aminoethyl phosphate;bis(tetrabutylazanium).

Molecular Properties

Compound Name2-aminoethyl phosphate;bis(tetrabutylazanium)
PubChem CID175788727
Molecular FormulaC34H78N3O4P
Molecular Weight623.99 g/mol
Exact Mass623.57
IUPAC Name2-aminoethyl phosphate;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.NCCOP(=O)([O-])[O-]
InChIInChI=1S/2C16H36N.C2H8NO4P/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1-2-7-8(4,5)6/h2*5-16H2,1-4H3;1-3H2,(H2,4,5,6)/q2*+1;/p-2
InChIKeyBYNWMEYTOCJDJL-UHFFFAOYSA-L
XLogP7.80
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.99
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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calcium tetradecyl phosphate
CID 172742428
aluminum nonyl phosphate
CID 19089706
azanium tetradecyl phosphate
CID 19028533
bis(neodymium(3+));octyl phosphate
CID 141387677
dipotassium;octyl phosphate
CID 29394
calcium;sodium;pentadecyl phosphate
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dipotassium;tetradecyl phosphate
CID 11089999
dipotassium;octadecyl phosphate
CID 20511704

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl phosphate;bis(tetrabutylazanium)?
The IUPAC name of 2-aminoethyl phosphate;bis(tetrabutylazanium) (CID 175788727) is 2-aminoethyl phosphate;bis(tetrabutylazanium).
What is the SMILES notation for 2-aminoethyl phosphate;bis(tetrabutylazanium)?
The canonical SMILES for 2-aminoethyl phosphate;bis(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.NCCOP(=O)([O-])[O-].
What is the InChIKey of 2-aminoethyl phosphate;bis(tetrabutylazanium)?
The InChIKey is BYNWMEYTOCJDJL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.C2H8NO4P/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1-2-7-8(4,5)6/h2*5-16H2,1-4H3;1-3H2,(H2,4,5,6)/q2*+1;/p-2.
What are the key properties of 2-aminoethyl phosphate;bis(tetrabutylazanium)?
2-aminoethyl phosphate;bis(tetrabutylazanium) has a molecular weight of 623.99 g/mol, XLogP of 7.80, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl phosphate;bis(tetrabutylazanium) is sourced from PubChem (CID 175788727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).