[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate

C13H26NO6P — CID 25154167

IUPAC[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate
SMILESC=C(C)C(=O)OCCCCC(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C13H26NO6P/c1-11(2)13(15)19-9-7-6-8-12(10-14(3,4)5)20-21(16,17)18/h12H,1,6-10H2,2-5H3,(H-,16,17,18)
InChIKeyAXNLAFCFXKNXDK-UHFFFAOYSA-N
MW323.33 g/mol
LogP0.83
Rot. Bonds10

About [6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate

[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate (PubChem CID 25154167) has the molecular formula C13H26NO6P and a molecular weight of 323.33 g/mol. Its IUPAC name is [6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate
PubChem CID25154167
Molecular FormulaC13H26NO6P
Molecular Weight323.33 g/mol
Exact Mass323.15
IUPAC Name[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate
SMILESC=C(C)C(=O)OCCCCC(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C13H26NO6P/c1-11(2)13(15)19-9-7-6-8-12(10-14(3,4)5)20-21(16,17)18/h12H,1,6-10H2,2-5H3,(H-,16,17,18)
InChIKeyAXNLAFCFXKNXDK-UHFFFAOYSA-N
XLogP0.83
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.83
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

[7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate
CID 25154168
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)hexan-2-yl hydrogen phosphate
CID 172844309
5-phosphonooxytetradecyl 2-methylprop-2-enoate
CID 141087689
4-phosphonooxynonyl 2-methylprop-2-enoate
CID 158195608
bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid
CID 87234792
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
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

Frequently Asked Questions

What is the IUPAC name of [6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate?
The IUPAC name of [6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate (CID 25154167) is [6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate.
What is the SMILES notation for [6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate?
The canonical SMILES for [6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate is C=C(C)C(=O)OCCCCC(C[N+](C)(C)C)OP(=O)([O-])O.
What is the InChIKey of [6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate?
The InChIKey is AXNLAFCFXKNXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO6P/c1-11(2)13(15)19-9-7-6-8-12(10-14(3,4)5)20-21(16,17)18/h12H,1,6-10H2,2-5H3,(H-,16,17,18).
What are the key properties of [6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate?
[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate has a molecular weight of 323.33 g/mol, XLogP of 0.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate is sourced from PubChem (CID 25154167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).