ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate

C15H30NO6P — CID 175328593

IUPACethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate
SMILESC=C(C)C(=O)OCCC(CCCOP(=O)([O-])OCC)[N+](C)(C)C
InChIInChI=1S/C15H30NO6P/c1-7-21-23(18,19)22-11-8-9-14(16(4,5)6)10-12-20-15(17)13(2)3/h14H,2,7-12H2,1,3-6H3
InChIKeyMPGOLEWWGMNKIZ-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.87
Rot. Bonds12

About ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate

ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate (PubChem CID 175328593) has the molecular formula C15H30NO6P and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate.

Molecular Properties

Compound Nameethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate
PubChem CID175328593
Molecular FormulaC15H30NO6P
Molecular Weight351.38 g/mol
Exact Mass351.18
IUPAC Nameethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate
SMILESC=C(C)C(=O)OCCC(CCCOP(=O)([O-])OCC)[N+](C)(C)C
InChIInChI=1S/C15H30NO6P/c1-7-21-23(18,19)22-11-8-9-14(16(4,5)6)10-12-20-15(17)13(2)3/h14H,2,7-12H2,1,3-6H3
InChIKeyMPGOLEWWGMNKIZ-UHFFFAOYSA-N
XLogP1.87
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
CID 122611569
tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate
CID 174564236
4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate
CID 137354173
magnesium bis(bis[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl] phosphate)
CID 122612579
5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid
CID 87327166
bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)
CID 173454909
calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate
CID 122612776
4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate
CID 87214594
azane;trimethyl-[5-(2-methylprop-2-enoyloxy)pentan-2-yl]azanium;chloride;hydrochloride
CID 174806210
2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate
CID 22947974
dilithium;2-(2-methylprop-2-enoyloxy)ethyl phosphate
CID 122611995

Frequently Asked Questions

What is the IUPAC name of ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate?
The IUPAC name of ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate (CID 175328593) is ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate.
What is the SMILES notation for ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate?
The canonical SMILES for ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate is C=C(C)C(=O)OCCC(CCCOP(=O)([O-])OCC)[N+](C)(C)C.
What is the InChIKey of ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate?
The InChIKey is MPGOLEWWGMNKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30NO6P/c1-7-21-23(18,19)22-11-8-9-14(16(4,5)6)10-12-20-15(17)13(2)3/h14H,2,7-12H2,1,3-6H3.
What are the key properties of ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate?
ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate has a molecular weight of 351.38 g/mol, XLogP of 1.87, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate is sourced from PubChem (CID 175328593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).