5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid

C20H43NO10P2 — CID 87327166

IUPAC5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid
SMILESC=C(C)C(=O)OCCCCCOP(=O)([O-])OCC[N+](CCC)(CCC)CCC.O=P(O)(O)O
InChIInChI=1S/C20H40NO6P.H3O4P/c1-6-12-21(13-7-2,14-8-3)15-18-27-28(23,24)26-17-11-9-10-16-25-20(22)19(4)5;1-5(2,3)4/h4,6-18H2,1-3,5H3;(H3,1,2,3,4)
InChIKeyOBCSJFWPSCHNHI-UHFFFAOYSA-N
MW519.51 g/mol
LogP2.90
Rot. Bonds18

About 5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid

5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid (PubChem CID 87327166) has the molecular formula C20H43NO10P2 and a molecular weight of 519.51 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid.

Molecular Properties

Compound Name5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid
PubChem CID87327166
Molecular FormulaC20H43NO10P2
Molecular Weight519.51 g/mol
Exact Mass519.24
IUPAC Name5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid
SMILESC=C(C)C(=O)OCCCCCOP(=O)([O-])OCC[N+](CCC)(CCC)CCC.O=P(O)(O)O
InChIInChI=1S/C20H40NO6P.H3O4P/c1-6-12-21(13-7-2,14-8-3)15-18-27-28(23,24)26-17-11-9-10-16-25-20(22)19(4)5;1-5(2,3)4/h4,6-18H2,1-3,5H3;(H3,1,2,3,4)
InChIKeyOBCSJFWPSCHNHI-UHFFFAOYSA-N
XLogP2.90
TPSA162.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
CID 122611569
4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate
CID 137354173
calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate
CID 122612776
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
[7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium
CID 87326902
triethyl-[3-[hydroxy-[4-(2-methylprop-2-enoyloxy)butoxy]phosphoryl]oxypropyl]azanium
CID 87835424

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid?
The IUPAC name of 5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid (CID 87327166) is 5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid.
What is the SMILES notation for 5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid?
The canonical SMILES for 5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid is C=C(C)C(=O)OCCCCCOP(=O)([O-])OCC[N+](CCC)(CCC)CCC.O=P(O)(O)O.
What is the InChIKey of 5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid?
The InChIKey is OBCSJFWPSCHNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40NO6P.H3O4P/c1-6-12-21(13-7-2,14-8-3)15-18-27-28(23,24)26-17-11-9-10-16-25-20(22)19(4)5;1-5(2,3)4/h4,6-18H2,1-3,5H3;(H3,1,2,3,4).
What are the key properties of 5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid?
5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid has a molecular weight of 519.51 g/mol, XLogP of 2.90, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid is sourced from PubChem (CID 87327166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).