tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium

C21H43NO6P+ — CID 87327092

IUPACtributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium
SMILESC=C(C)C(=O)OCCC(COP(=O)(O)O)C[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C21H42NO6P/c1-6-9-13-22(14-10-7-2,15-11-8-3)17-20(18-28-29(24,25)26)12-16-27-21(23)19(4)5/h20H,4,6-18H2,1-3,5H3,(H-,24,25,26)/p+1
InChIKeyBAQVTPLJJUDOKD-UHFFFAOYSA-O
MW436.55 g/mol
LogP4.44
Rot. Bonds18

About tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium

tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium (PubChem CID 87327092) has the molecular formula C21H43NO6P+ and a molecular weight of 436.55 g/mol. Its IUPAC name is tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium.

Molecular Properties

Compound Nametributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium
PubChem CID87327092
Molecular FormulaC21H43NO6P+
Molecular Weight436.55 g/mol
Exact Mass436.28
IUPAC Nametributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium
SMILESC=C(C)C(=O)OCCC(COP(=O)(O)O)C[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C21H42NO6P/c1-6-9-13-22(14-10-7-2,15-11-8-3)17-20(18-28-29(24,25)26)12-16-27-21(23)19(4)5/h20H,4,6-18H2,1-3,5H3,(H-,24,25,26)/p+1
InChIKeyBAQVTPLJJUDOKD-UHFFFAOYSA-O
XLogP4.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium with MolForge

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Related Compounds

[7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium
CID 87326902
triethyl-[3-[hydroxy-[4-(2-methylprop-2-enoyloxy)butoxy]phosphoryl]oxypropyl]azanium
CID 87835424
triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium
CID 87833257
triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium
CID 87834394
2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate
CID 139937953
3-butylhexadecyl 2-methylprop-2-enoate
CID 140601631
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate
CID 175000234
4-phosphonooxynonyl 2-methylprop-2-enoate
CID 158195608
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 172780069

Frequently Asked Questions

What is the IUPAC name of tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium?
The IUPAC name of tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium (CID 87327092) is tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium.
What is the SMILES notation for tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium?
The canonical SMILES for tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium is C=C(C)C(=O)OCCC(COP(=O)(O)O)C[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium?
The InChIKey is BAQVTPLJJUDOKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H42NO6P/c1-6-9-13-22(14-10-7-2,15-11-8-3)17-20(18-28-29(24,25)26)12-16-27-21(23)19(4)5/h20H,4,6-18H2,1-3,5H3,(H-,24,25,26)/p+1.
What are the key properties of tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium?
tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium has a molecular weight of 436.55 g/mol, XLogP of 4.44, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium is sourced from PubChem (CID 87327092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).