[7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium

C20H41NO6P+ — CID 87326902

IUPAC[7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium
SMILESC=C(C)C(=O)OCCCC(CCC[N+](CCC)(CCC)CCC)OP(=O)(O)O
InChIInChI=1S/C20H40NO6P/c1-6-13-21(14-7-2,15-8-3)16-9-11-19(27-28(23,24)25)12-10-17-26-20(22)18(4)5/h19H,4,6-17H2,1-3,5H3,(H-,23,24,25)/p+1
InChIKeyXFWRAAUKJDCKEZ-UHFFFAOYSA-O
MW422.52 g/mol
LogP4.19
Rot. Bonds17

About [7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium

[7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium (PubChem CID 87326902) has the molecular formula C20H41NO6P+ and a molecular weight of 422.52 g/mol. Its IUPAC name is [7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium.

Molecular Properties

Compound Name[7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium
PubChem CID87326902
Molecular FormulaC20H41NO6P+
Molecular Weight422.52 g/mol
Exact Mass422.27
IUPAC Name[7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium
SMILESC=C(C)C(=O)OCCCC(CCC[N+](CCC)(CCC)CCC)OP(=O)(O)O
InChIInChI=1S/C20H40NO6P/c1-6-13-21(14-7-2,15-8-3)16-9-11-19(27-28(23,24)25)12-10-17-26-20(22)18(4)5/h19H,4,6-17H2,1-3,5H3,(H-,23,24,25)/p+1
InChIKeyXFWRAAUKJDCKEZ-UHFFFAOYSA-O
XLogP4.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-phosphonooxynonyl 2-methylprop-2-enoate
CID 158195608
5-phosphonooxytetradecyl 2-methylprop-2-enoate
CID 141087689
trimethyl-[9-(2-methylprop-2-enoyloxy)-3-phosphonooxynonyl]azanium
CID 22608897
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
CID 22608904
5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid
CID 87327166
triethyl-[3-[hydroxy-[4-(2-methylprop-2-enoyloxy)butoxy]phosphoryl]oxypropyl]azanium
CID 87835424
triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium
CID 87834394
2-phosphonooxypentyl 2-methylprop-2-enoate
CID 170162383
tributyl-[4-(2-methylprop-2-enoyloxy)-2-(phosphonooxymethyl)butyl]azanium
CID 87327092
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium
CID 87833257
4-(2-methylprop-2-enoyloxy)butyl-octadecylphosphinic acid
CID 139843904

Frequently Asked Questions

What is the IUPAC name of [7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium?
The IUPAC name of [7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium (CID 87326902) is [7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium.
What is the SMILES notation for [7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium?
The canonical SMILES for [7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium is C=C(C)C(=O)OCCCC(CCC[N+](CCC)(CCC)CCC)OP(=O)(O)O.
What is the InChIKey of [7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium?
The InChIKey is XFWRAAUKJDCKEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H40NO6P/c1-6-13-21(14-7-2,15-8-3)16-9-11-19(27-28(23,24)25)12-10-17-26-20(22)18(4)5/h19H,4,6-17H2,1-3,5H3,(H-,23,24,25)/p+1.
What are the key properties of [7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium?
[7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium has a molecular weight of 422.52 g/mol, XLogP of 4.19, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium is sourced from PubChem (CID 87326902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).