[(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

C40H60N2O12P2 — CID 135012134

IUPAC[(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
SMILESC=C1CC#CC#CCC(=C)COC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC(=C)CC#CC#CCC(=C)CO[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)COC1
InChIInChI=1S/C40H60N2O12P2/c1-35-19-15-11-12-16-20-36(2)28-48-32-40(34-54-56(45,46)52-26-24-42(8,9)10)50-30-38(4)22-18-14-13-17-21-37(3)29-49-39(31-47-27-35)33-53-55(43,44)51-25-23-41(5,6)7/h39-40H,1-4,19-34H2,5-10H3/t39-,40-/m1/s1
InChIKeySYDJXXVZKMUAKJ-XRSDMRJBSA-N
MW822.87 g/mol
LogP3.02
Rot. Bonds14

About [(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

[(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 (PubChem CID 135012134) has the molecular formula C40H60N2O12P2 and a molecular weight of 822.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135012134
Molecular FormulaC40H60N2O12P2
Molecular Weight822.87 g/mol
Exact Mass822.36
IUPAC Name[(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
SMILESC=C1CC#CC#CCC(=C)COC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC(=C)CC#CC#CCC(=C)CO[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)COC1
InChIInChI=1S/C40H60N2O12P2/c1-35-19-15-11-12-16-20-36(2)28-48-32-40(34-54-56(45,46)52-26-24-42(8,9)10)50-30-38(4)22-18-14-13-17-21-37(3)29-49-39(31-47-27-35)33-53-55(43,44)51-25-23-41(5,6)7/h39-40H,1-4,19-34H2,5-10H3/t39-,40-/m1/s1
InChIKeySYDJXXVZKMUAKJ-XRSDMRJBSA-N
XLogP3.02
TPSA154.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.87
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[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
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
4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate
CID 172801756
disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride
CID 171699407
[(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 56971024

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC#CC#CCC(=C)COC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC(=C)CC#CC#CCC(=C)CO[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)COC1.
What is the InChIKey of [(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?
The InChIKey is SYDJXXVZKMUAKJ-XRSDMRJBSA-N. The full InChI is InChI=1S/C40H60N2O12P2/c1-35-19-15-11-12-16-20-36(2)28-48-32-40(34-54-56(45,46)52-26-24-42(8,9)10)50-30-38(4)22-18-14-13-17-21-37(3)29-49-39(31-47-27-35)33-53-55(43,44)51-25-23-41(5,6)7/h39-40H,1-4,19-34H2,5-10H3/t39-,40-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 822.87 g/mol, XLogP of 3.02, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135012134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).