2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium

C17H31NO8P+ — CID 147748302

IUPAC2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OP(=O)(OC)OCC[N+](C)(C)C
InChIInChI=1S/C17H31NO8P/c1-13(2)16(19)23-11-15(12-24-17(20)14(3)4)26-27(21,22-8)25-10-9-18(5,6)7/h15H,1,3,9-12H2,2,4-8H3/q+1
InChIKeyHBRZTMGBXOFRNS-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.09
Rot. Bonds13

About 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium

2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 147748302) has the molecular formula C17H31NO8P+ and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID147748302
Molecular FormulaC17H31NO8P+
Molecular Weight408.41 g/mol
Exact Mass408.18
IUPAC Name2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OP(=O)(OC)OCC[N+](C)(C)C
InChIInChI=1S/C17H31NO8P/c1-13(2)16(19)23-11-15(12-24-17(20)14(3)4)26-27(21,22-8)25-10-9-18(5,6)7/h15H,1,3,9-12H2,2,4-8H3/q+1
InChIKeyHBRZTMGBXOFRNS-UHFFFAOYSA-N
XLogP2.09
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 139511941
2-(2-methylprop-2-enoyloxy)ethyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 168739596
2-[methoxy(2-methoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 174291074
2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium
CID 135125532
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
2-[bis[1-(2-methylprop-2-enoyloxy)hexan-2-yloxy]phosphoryloxy]hexyl 2-methylprop-2-enoate
CID 90186256
2-[[1-(2,4-diiodo-6-methylanilino)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59153675
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
CID 22608904
2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 163641809
[3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate
CID 101431459

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium (CID 147748302) is 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium is C=C(C)C(=O)OCC(COC(=O)C(=C)C)OP(=O)(OC)OCC[N+](C)(C)C.
What is the InChIKey of 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is HBRZTMGBXOFRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO8P/c1-13(2)16(19)23-11-15(12-24-17(20)14(3)4)26-27(21,22-8)25-10-9-18(5,6)7/h15H,1,3,9-12H2,2,4-8H3/q+1.
What are the key properties of 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium?
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 408.41 g/mol, XLogP of 2.09, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 147748302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).