[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate

C22H47N2O7P — CID 173415356

IUPAC[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCNC(=O)OCC(CC(C[N+](C)(C)C)OP(=O)([O-])O)OC
InChIInChI=1S/C22H47N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-23-22(25)30-19-21(29-5)17-20(18-24(2,3)4)31-32(26,27)28/h20-21H,6-19H2,1-5H3,(H2-,23,25,26,27,28)
InChIKeyOOFNFWWTEWQXLU-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.59
Rot. Bonds20

About [5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate

[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate (PubChem CID 173415356) has the molecular formula C22H47N2O7P and a molecular weight of 482.60 g/mol. Its IUPAC name is [5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
PubChem CID173415356
Molecular FormulaC22H47N2O7P
Molecular Weight482.60 g/mol
Exact Mass482.31
IUPAC Name[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCNC(=O)OCC(CC(C[N+](C)(C)C)OP(=O)([O-])O)OC
InChIInChI=1S/C22H47N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-23-22(25)30-19-21(29-5)17-20(18-24(2,3)4)31-32(26,27)28/h20-21H,6-19H2,1-5H3,(H2-,23,25,26,27,28)
InChIKeyOOFNFWWTEWQXLU-UHFFFAOYSA-N
XLogP3.59
TPSA117.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-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

2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10346736
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate
CID 131713133
[5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
CID 87968725
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498235
1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
CID 172844309
2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium
CID 57184373
2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride
CID 19829216
[4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate
CID 172808212
1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
CID 87076756

Frequently Asked Questions

What is the IUPAC name of [5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate?
The IUPAC name of [5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate (CID 173415356) is [5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate.
What is the SMILES notation for [5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate?
The canonical SMILES for [5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate is CCCCCCCCCCCCNC(=O)OCC(CC(C[N+](C)(C)C)OP(=O)([O-])O)OC.
What is the InChIKey of [5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate?
The InChIKey is OOFNFWWTEWQXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-23-22(25)30-19-21(29-5)17-20(18-24(2,3)4)31-32(26,27)28/h20-21H,6-19H2,1-5H3,(H2-,23,25,26,27,28).
What are the key properties of [5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate?
[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate has a molecular weight of 482.60 g/mol, XLogP of 3.59, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate is sourced from PubChem (CID 173415356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).