[(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

C28H44N2O12P2 — CID 135012136

IUPAC[(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OC[C@H]1COCC#CC#CCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC#CC#CCO1
InChIInChI=1S/C28H44N2O12P2/c1-29(2,3)15-21-39-43(31,32)41-25-27-23-35-17-11-7-8-12-18-36-24-28(38-20-14-10-9-13-19-37-27)26-42-44(33,34)40-22-16-30(4,5)6/h27-28H,15-26H2,1-6H3/t27-,28-/m1/s1
InChIKeyWSDLOJUACYDAFH-VSGBNLITSA-N
MW662.61 g/mol
LogP-0.77
Rot. Bonds14

About [(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

[(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 135012136) has the molecular formula C28H44N2O12P2 and a molecular weight of 662.61 g/mol. Its IUPAC name is [(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID135012136
Molecular FormulaC28H44N2O12P2
Molecular Weight662.61 g/mol
Exact Mass662.24
IUPAC Name[(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OC[C@H]1COCC#CC#CCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC#CC#CCO1
InChIInChI=1S/C28H44N2O12P2/c1-29(2,3)15-21-39-43(31,32)41-25-27-23-35-17-11-7-8-12-18-36-24-28(38-20-14-10-9-13-19-37-27)26-42-44(33,34)40-22-16-30(4,5)6/h27-28H,15-26H2,1-6H3/t27-,28-/m1/s1
InChIKeyWSDLOJUACYDAFH-VSGBNLITSA-N
XLogP-0.77
TPSA154.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.61
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl 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

[23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10865940
[(2R,17R)-6,13,20,27-tetramethylidene-17-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,15,18-tetraoxacyclooctacosa-8,10,22,24-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 135012134
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 86267249
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate
CID 23273251
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
prop-2-enyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11535902
2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 58922621
methyl 2-(trimethylazaniumyl)ethyl phosphate;molecular iodine
CID 159899690
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 56971024
4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate
CID 172801756
disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride
CID 171699407

Frequently Asked Questions

What is the IUPAC name of [(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (CID 135012136) is [(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OC[C@H]1COCC#CC#CCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC#CC#CCO1.
What is the InChIKey of [(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is WSDLOJUACYDAFH-VSGBNLITSA-N. The full InChI is InChI=1S/C28H44N2O12P2/c1-29(2,3)15-21-39-43(31,32)41-25-27-23-35-17-11-7-8-12-18-36-24-28(38-20-14-10-9-13-19-37-27)26-42-44(33,34)40-22-16-30(4,5)6/h27-28H,15-26H2,1-6H3/t27-,28-/m1/s1.
What are the key properties of [(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
[(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 662.61 g/mol, XLogP of -0.77, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 135012136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).