tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate

C45H99N3O4P4 — CID 173362414

IUPACtris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate
SMILESC=CC[P+](CCCC)(CCCC)CCN(C)C.C=CC[P+](CCCC)(CCCC)CCN(C)C.C=CC[P+](CCCC)(CCCC)CCN(C)C.O=P([O-])([O-])[O-]
InChIInChI=1S/3C15H33NP.H3O4P/c3*1-6-9-13-17(12-8-3,14-10-7-2)15-11-16(4)5;1-5(2,3)4/h3*8H,3,6-7,9-15H2,1-2,4-5H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyUYUSMGNQSARBES-UHFFFAOYSA-K
MW870.20 g/mol
LogP10.23
Rot. Bonds33

About tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate

tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate (PubChem CID 173362414) has the molecular formula C45H99N3O4P4 and a molecular weight of 870.20 g/mol. Its IUPAC name is tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate.

Molecular Properties

Compound Nametris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate
PubChem CID173362414
Molecular FormulaC45H99N3O4P4
Molecular Weight870.20 g/mol
Exact Mass869.66
IUPAC Nametris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate
SMILESC=CC[P+](CCCC)(CCCC)CCN(C)C.C=CC[P+](CCCC)(CCCC)CCN(C)C.C=CC[P+](CCCC)(CCCC)CCN(C)C.O=P([O-])([O-])[O-]
InChIInChI=1S/3C15H33NP.H3O4P/c3*1-6-9-13-17(12-8-3,14-10-7-2)15-11-16(4)5;1-5(2,3)4/h3*8H,3,6-7,9-15H2,1-2,4-5H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyUYUSMGNQSARBES-UHFFFAOYSA-K
XLogP10.23
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.20
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tributyl-[3-(dimethylamino)propyl]phosphanium chloride
CID 19764961
2-[methyl(pentyl)amino]pent-4-ene-1-sulfonic acid
CID 174712619
N,N-dimethyloctadecan-1-amine;3-prop-2-enoxyprop-1-ene
CID 166644636
trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane)
CID 173249480
tributyl-[(dimethylamino)methyl]phosphanium bromide
CID 19764988
N,N-dimethylheptadecan-1-amine;phosphoric acid;hydrobromide
CID 174790998
oct-1-en-4-yl-tris(prop-2-enyl)phosphanium
CID 87404524
acetaldehyde;N,N-dimethylhexan-1-amine;formaldehyde
CID 170732723
1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide
CID 162133277
1-N,1-N,14-N,14-N-tetramethylheptadec-16-ene-1,14-diamine
CID 160750261
dimethyl phosphate;tributyl(dodecyl)phosphanium
CID 160807591
butyl(hydroxy)phosphinate;dibutyl(diethyl)phosphanium
CID 159971579

Frequently Asked Questions

What is the IUPAC name of tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate?
The IUPAC name of tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate (CID 173362414) is tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate.
What is the SMILES notation for tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate?
The canonical SMILES for tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate is C=CC[P+](CCCC)(CCCC)CCN(C)C.C=CC[P+](CCCC)(CCCC)CCN(C)C.C=CC[P+](CCCC)(CCCC)CCN(C)C.O=P([O-])([O-])[O-].
What is the InChIKey of tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate?
The InChIKey is UYUSMGNQSARBES-UHFFFAOYSA-K. The full InChI is InChI=1S/3C15H33NP.H3O4P/c3*1-6-9-13-17(12-8-3,14-10-7-2)15-11-16(4)5;1-5(2,3)4/h3*8H,3,6-7,9-15H2,1-2,4-5H3;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate?
tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate has a molecular weight of 870.20 g/mol, XLogP of 10.23, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dibutyl-[2-(dimethylamino)ethyl]-prop-2-enylphosphanium);phosphate is sourced from PubChem (CID 173362414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).