[23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

C48H84N2O12P2 — CID 10865940

IUPAC[23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC1COCCCCCCC#CC#CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCC#CC#CCCCCCCO1
InChIInChI=1S/C48H84N2O12P2/c1-49(2,3)35-41-59-63(51,52)61-45-47-43-55-37-31-27-23-19-15-11-7-8-12-16-20-24-28-32-38-56-44-48(46-62-64(53,54)60-42-36-50(4,5)6)58-40-34-30-26-22-18-14-10-9-13-17-21-25-29-33-39-57-47/h47-48H,15-46H2,1-6H3
InChIKeyZVYCBJYGNBNERU-UHFFFAOYSA-N
MW943.15 g/mol
LogP7.03
Rot. Bonds14

About [23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

[23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10865940) has the molecular formula C48H84N2O12P2 and a molecular weight of 943.15 g/mol. Its IUPAC name is [23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10865940
Molecular FormulaC48H84N2O12P2
Molecular Weight943.15 g/mol
Exact Mass942.55
IUPAC Name[23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC1COCCCCCCC#CC#CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCC#CC#CCCCCCCO1
InChIInChI=1S/C48H84N2O12P2/c1-49(2,3)35-41-59-63(51,52)61-45-47-43-55-37-31-27-23-19-15-11-7-8-12-16-20-24-28-32-38-56-44-48(46-62-64(53,54)60-42-36-50(4,5)6)58-40-34-30-26-22-18-14-10-9-13-17-21-25-29-33-39-57-47/h47-48H,15-46H2,1-6H3
InChIKeyZVYCBJYGNBNERU-UHFFFAOYSA-N
XLogP7.03
TPSA154.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.15
LogP ≤ 57.03
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'}

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Frequently Asked Questions

What is the IUPAC name of [23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [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) is [23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCC1COCCCCCCC#CC#CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCC#CC#CCCCCCCO1.
What is the InChIKey of [23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZVYCBJYGNBNERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H84N2O12P2/c1-49(2,3)35-41-59-63(51,52)61-45-47-43-55-37-31-27-23-19-15-11-7-8-12-16-20-24-28-32-38-56-44-48(46-62-64(53,54)60-42-36-50(4,5)6)58-40-34-30-26-22-18-14-10-9-13-17-21-25-29-33-39-57-47/h47-48H,15-46H2,1-6H3.
What are the key properties of [23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
[23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 943.15 g/mol, XLogP of 7.03, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10865940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).