triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium

C17H35NO6P+ — CID 87834394

IUPACtriethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium
SMILESC=C(C)C(=O)OCCCOP(=O)(O)OCCCC[N+](CC)(CC)CC
InChIInChI=1S/C17H34NO6P/c1-6-18(7-2,8-3)12-9-10-14-23-25(20,21)24-15-11-13-22-17(19)16(4)5/h4,6-15H2,1-3,5H3/p+1
InChIKeyCCDMREWPSVOBOD-UHFFFAOYSA-O
MW380.44 g/mol
LogP3.29
Rot. Bonds15

About triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium

triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium (PubChem CID 87834394) has the molecular formula C17H35NO6P+ and a molecular weight of 380.44 g/mol. Its IUPAC name is triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium.

Molecular Properties

Compound Nametriethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium
PubChem CID87834394
Molecular FormulaC17H35NO6P+
Molecular Weight380.44 g/mol
Exact Mass380.22
IUPAC Nametriethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium
SMILESC=C(C)C(=O)OCCCOP(=O)(O)OCCCC[N+](CC)(CC)CC
InChIInChI=1S/C17H34NO6P/c1-6-18(7-2,8-3)12-9-10-14-23-25(20,21)24-15-11-13-22-17(19)16(4)5/h4,6-15H2,1-3,5H3/p+1
InChIKeyCCDMREWPSVOBOD-UHFFFAOYSA-O
XLogP3.29
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
2-[hydroxy(2-methoxyethoxy)phosphoryl]oxyethyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 89310948
butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate
CID 174822784
4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid
CID 87327166
[7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium
CID 87326902
diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591
potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
CID 122611569

Frequently Asked Questions

What is the IUPAC name of triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium?
The IUPAC name of triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium (CID 87834394) is triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium.
What is the SMILES notation for triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium?
The canonical SMILES for triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium is C=C(C)C(=O)OCCCOP(=O)(O)OCCCC[N+](CC)(CC)CC.
What is the InChIKey of triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium?
The InChIKey is CCDMREWPSVOBOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H34NO6P/c1-6-18(7-2,8-3)12-9-10-14-23-25(20,21)24-15-11-13-22-17(19)16(4)5/h4,6-15H2,1-3,5H3/p+1.
What are the key properties of triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium?
triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium has a molecular weight of 380.44 g/mol, XLogP of 3.29, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium is sourced from PubChem (CID 87834394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).