2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C30H65N3O6P+ — CID 23313191

IUPAC2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCOCC(CN(C)C(N)=O)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C30H64N3O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-37-28-29(27-32(2)30(31)34)39-40(35,36)38-26-24-33(3,4)5/h29H,6-28H2,1-5H3,(H2-,31,34,35,36)/p+1
InChIKeyZIDSWELNHZNWMX-UHFFFAOYSA-O
MW594.84 g/mol
LogP7.26
Rot. Bonds29

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

2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 23313191) has the molecular formula C30H65N3O6P+ and a molecular weight of 594.84 g/mol. Its IUPAC name is 2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID23313191
Molecular FormulaC30H65N3O6P+
Molecular Weight594.84 g/mol
Exact Mass594.46
IUPAC Name2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCOCC(CN(C)C(N)=O)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C30H64N3O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-37-28-29(27-32(2)30(31)34)39-40(35,36)38-26-24-33(3,4)5/h29H,6-28H2,1-5H3,(H2-,31,34,35,36)/p+1
InChIKeyZIDSWELNHZNWMX-UHFFFAOYSA-O
XLogP7.26
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 57.26
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'}

Analyze 2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium 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

2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313162
2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313148
2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170
[1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313186
2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313161
2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 19897857
2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10347585
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 23313191) is 2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCOCC(CN(C)C(N)=O)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZIDSWELNHZNWMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H64N3O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-37-28-29(27-32(2)30(31)34)39-40(35,36)38-26-24-33(3,4)5/h29H,6-28H2,1-5H3,(H2-,31,34,35,36)/p+1.
What are the key properties of 2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 594.84 g/mol, XLogP of 7.26, 29 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 23313191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).