2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C43H91N3O6P+ — CID 23313148

IUPAC2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC(CN(CCCCCCCCCCCCCCCC)C(N)=O)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C43H90N3O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-50-41-42(52-53(48,49)51-39-37-46(3,4)5)40-45(43(44)47)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3,(H2-,44,47,48,49)/p+1
InChIKeyFTRHBNNTBIWKPC-UHFFFAOYSA-O
MW777.19 g/mol
LogP12.33
Rot. Bonds42

About 2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 23313148) has the molecular formula C43H91N3O6P+ and a molecular weight of 777.19 g/mol. Its IUPAC name is 2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID23313148
Molecular FormulaC43H91N3O6P+
Molecular Weight777.19 g/mol
Exact Mass776.66
IUPAC Name2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC(CN(CCCCCCCCCCCCCCCC)C(N)=O)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C43H90N3O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-50-41-42(52-53(48,49)51-39-37-46(3,4)5)40-45(43(44)47)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3,(H2-,44,47,48,49)/p+1
InChIKeyFTRHBNNTBIWKPC-UHFFFAOYSA-O
XLogP12.33
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.19
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313191
2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313162
2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170
2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 19897857
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10510323
2-[[(2S)-1-[(5Z,17Z)-docosa-5,17-dienoxy]-3-methoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87063081
2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10347585
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 23313148) is 2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOCC(CN(CCCCCCCCCCCCCCCC)C(N)=O)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is FTRHBNNTBIWKPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H90N3O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-50-41-42(52-53(48,49)51-39-37-46(3,4)5)40-45(43(44)47)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3,(H2-,44,47,48,49)/p+1.
What are the key properties of 2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 777.19 g/mol, XLogP of 12.33, 42 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 23313148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).