tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate

C33H66N3O10P — CID 174564236

IUPACtris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate
SMILESC=C(C)C(=O)OCCC(C)[N+](C)(C)C.C=C(C)C(=O)OCCC(C)[N+](C)(C)C.C=C(C)C(=O)OCCC(C)[N+](C)(C)C.O=P([O-])([O-])[O-]
InChIInChI=1S/3C11H22NO2.H3O4P/c3*1-9(2)11(13)14-8-7-10(3)12(4,5)6;1-5(2,3)4/h3*10H,1,7-8H2,2-6H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyRAKIQWXMNKPHLW-UHFFFAOYSA-K
MW695.88 g/mol
LogP1.95
Rot. Bonds15

About tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate

tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate (PubChem CID 174564236) has the molecular formula C33H66N3O10P and a molecular weight of 695.88 g/mol. Its IUPAC name is tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate.

Molecular Properties

Compound Nametris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate
PubChem CID174564236
Molecular FormulaC33H66N3O10P
Molecular Weight695.88 g/mol
Exact Mass695.45
IUPAC Nametris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate
SMILESC=C(C)C(=O)OCCC(C)[N+](C)(C)C.C=C(C)C(=O)OCCC(C)[N+](C)(C)C.C=C(C)C(=O)OCCC(C)[N+](C)(C)C.O=P([O-])([O-])[O-]
InChIInChI=1S/3C11H22NO2.H3O4P/c3*1-9(2)11(13)14-8-7-10(3)12(4,5)6;1-5(2,3)4/h3*10H,1,7-8H2,2-6H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyRAKIQWXMNKPHLW-UHFFFAOYSA-K
XLogP1.95
TPSA165.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.88
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

azane;trimethyl-[5-(2-methylprop-2-enoyloxy)pentan-2-yl]azanium;chloride;hydrochloride
CID 174806210
4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate
CID 87214594
ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate
CID 175328593
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid
CID 87771040
[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid
CID 139818991
6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate
CID 122613583
(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate
CID 173435405
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate
CID 25154167
4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate
CID 137354173
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981

Frequently Asked Questions

What is the IUPAC name of tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate?
The IUPAC name of tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate (CID 174564236) is tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate.
What is the SMILES notation for tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate?
The canonical SMILES for tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate is C=C(C)C(=O)OCCC(C)[N+](C)(C)C.C=C(C)C(=O)OCCC(C)[N+](C)(C)C.C=C(C)C(=O)OCCC(C)[N+](C)(C)C.O=P([O-])([O-])[O-].
What is the InChIKey of tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate?
The InChIKey is RAKIQWXMNKPHLW-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H22NO2.H3O4P/c3*1-9(2)11(13)14-8-7-10(3)12(4,5)6;1-5(2,3)4/h3*10H,1,7-8H2,2-6H3;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate?
tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate has a molecular weight of 695.88 g/mol, XLogP of 1.95, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate is sourced from PubChem (CID 174564236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).