18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate

C68H128B3IN2O14P2 — CID 159797064

IUPAC18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC1(C)COB(B2OCC(C)(C)CO2)OC1.C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(B(O)O)cc1.C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C29H55BNO6P.C29H53INO4P.C10H20B2O4/c1-31(2,3)25-27-37-38(34,35)36-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(24-22-28)30(32)33;1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12/h21-24,32-33H,4-20,25-27H2,1-3H3;21-24H,4-20,25-27H2,1-3H3;5-8H2,1-4H3
InChIKeyNJHQZWKOBRKEOQ-UHFFFAOYSA-N
MW1419.06 g/mol
LogP14.83
Rot. Bonds50

About 18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate

18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 159797064) has the molecular formula C68H128B3IN2O14P2 and a molecular weight of 1419.06 g/mol. Its IUPAC name is 18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID159797064
Molecular FormulaC68H128B3IN2O14P2
Molecular Weight1419.06 g/mol
Exact Mass1418.82
IUPAC Name18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC1(C)COB(B2OCC(C)(C)CO2)OC1.C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(B(O)O)cc1.C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C29H55BNO6P.C29H53INO4P.C10H20B2O4/c1-31(2,3)25-27-37-38(34,35)36-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(24-22-28)30(32)33;1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12/h21-24,32-33H,4-20,25-27H2,1-3H3;21-24H,4-20,25-27H2,1-3H3;5-8H2,1-4H3
InChIKeyNJHQZWKOBRKEOQ-UHFFFAOYSA-N
XLogP14.83
TPSA194.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.06
LogP ≤ 514.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11570943
18-(4-iodophenyl)octadecoxy-methylphosphinate
CID 58185125
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 3038403
2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane
CID 159650961
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172701031
5-cyclodecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24801551
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 142741389

Frequently Asked Questions

What is the IUPAC name of 18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate (CID 159797064) is 18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate is CC1(C)COB(B2OCC(C)(C)CO2)OC1.C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(B(O)O)cc1.C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(I)cc1.
What is the InChIKey of 18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NJHQZWKOBRKEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55BNO6P.C29H53INO4P.C10H20B2O4/c1-31(2,3)25-27-37-38(34,35)36-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(24-22-28)30(32)33;1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12/h21-24,32-33H,4-20,25-27H2,1-3H3;21-24H,4-20,25-27H2,1-3H3;5-8H2,1-4H3.
What are the key properties of 18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate?
18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1419.06 g/mol, XLogP of 14.83, 50 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 159797064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).