[7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate

C14H28NO6P — CID 25154168

IUPAC[7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate
SMILESC=C(C)C(=O)OCCCCCC(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C14H28NO6P/c1-12(2)14(16)20-10-8-6-7-9-13(11-15(3,4)5)21-22(17,18)19/h13H,1,6-11H2,2-5H3,(H-,17,18,19)
InChIKeyODAJAOHWQGTIMC-UHFFFAOYSA-N
MW337.35 g/mol
LogP1.22
Rot. Bonds11

About [7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate

[7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate (PubChem CID 25154168) has the molecular formula C14H28NO6P and a molecular weight of 337.35 g/mol. Its IUPAC name is [7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate
PubChem CID25154168
Molecular FormulaC14H28NO6P
Molecular Weight337.35 g/mol
Exact Mass337.17
IUPAC Name[7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate
SMILESC=C(C)C(=O)OCCCCCC(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C14H28NO6P/c1-12(2)14(16)20-10-8-6-7-9-13(11-15(3,4)5)21-22(17,18)19/h13H,1,6-11H2,2-5H3,(H-,17,18,19)
InChIKeyODAJAOHWQGTIMC-UHFFFAOYSA-N
XLogP1.22
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.22
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'}

Analyze [7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen 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

[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate
CID 25154167
trimethyl-[9-(2-methylprop-2-enoyloxy)-3-phosphonooxynonyl]azanium
CID 22608897
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
CID 22608904
[2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide
CID 140876270
1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
5-phosphonooxytetradecyl 2-methylprop-2-enoate
CID 141087689
1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
CID 172844309
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate
CID 175000234
4-phosphonooxynonyl 2-methylprop-2-enoate
CID 158195608
bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid
CID 87234792
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734

Frequently Asked Questions

What is the IUPAC name of [7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate?
The IUPAC name of [7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate (CID 25154168) is [7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate.
What is the SMILES notation for [7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate?
The canonical SMILES for [7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate is C=C(C)C(=O)OCCCCCC(C[N+](C)(C)C)OP(=O)([O-])O.
What is the InChIKey of [7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate?
The InChIKey is ODAJAOHWQGTIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NO6P/c1-12(2)14(16)20-10-8-6-7-9-13(11-15(3,4)5)21-22(17,18)19/h13H,1,6-11H2,2-5H3,(H-,17,18,19).
What are the key properties of [7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate?
[7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate has a molecular weight of 337.35 g/mol, XLogP of 1.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate is sourced from PubChem (CID 25154168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).