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

C16H33NO6P+ — CID 87833257

IUPACtriethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium
SMILESC=C(C)C(=O)OCCOP(=O)(O)OCCCC[N+](CC)(CC)CC
InChIInChI=1S/C16H32NO6P/c1-6-17(7-2,8-3)11-9-10-12-22-24(19,20)23-14-13-21-16(18)15(4)5/h4,6-14H2,1-3,5H3/p+1
InChIKeyJBQLNCMRILFZSS-UHFFFAOYSA-O
MW366.42 g/mol
LogP2.90
Rot. Bonds14

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

triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium (PubChem CID 87833257) has the molecular formula C16H33NO6P+ and a molecular weight of 366.42 g/mol. Its IUPAC name is triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium.

Molecular Properties

Compound Nametriethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium
PubChem CID87833257
Molecular FormulaC16H33NO6P+
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Nametriethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium
SMILESC=C(C)C(=O)OCCOP(=O)(O)OCCCC[N+](CC)(CC)CC
InChIInChI=1S/C16H32NO6P/c1-6-17(7-2,8-3)11-9-10-12-22-24(19,20)23-14-13-21-16(18)15(4)5/h4,6-14H2,1-3,5H3/p+1
InChIKeyJBQLNCMRILFZSS-UHFFFAOYSA-O
XLogP2.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.90
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-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium
CID 87834394
triethyl-[3-[hydroxy-[4-(2-methylprop-2-enoyloxy)butoxy]phosphoryl]oxypropyl]azanium
CID 87835424
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-dimethyl-methyliodanuidylazanium
CID 177020326
2-[hydroxy(prop-2-enoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate
CID 88502358
2-[hydroxy(2-methoxyethoxy)phosphoryl]oxyethyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 89310948
2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-dimethylazanium
CID 143475819
2-[bis[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryloxy-hydroxyphosphoryl]oxyethyl 2-methylprop-2-enoate
CID 87608005
diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
2-dimethylphosphoryloxyethyl 2-methylprop-2-enoate
CID 54281312
dihydroxy(oxo)phosphanium;2-phosphonooxyethyl 2-methylprop-2-enoate
CID 175310560

Frequently Asked Questions

What is the IUPAC name of triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium?
The IUPAC name of triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium (CID 87833257) is triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium.
What is the SMILES notation for triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium?
The canonical SMILES for triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium is C=C(C)C(=O)OCCOP(=O)(O)OCCCC[N+](CC)(CC)CC.
What is the InChIKey of triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium?
The InChIKey is JBQLNCMRILFZSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H32NO6P/c1-6-17(7-2,8-3)11-9-10-12-22-24(19,20)23-14-13-21-16(18)15(4)5/h4,6-14H2,1-3,5H3/p+1.
What are the key properties of triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium?
triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium has a molecular weight of 366.42 g/mol, XLogP of 2.90, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium is sourced from PubChem (CID 87833257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).