[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C31H65N2O7P — CID 23312933

IUPAC[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOCC(CNC(=O)OCC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C31H65N2O7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-37-29-30(28-32-31(34)38-7-2)40-41(35,36)39-27-25-33(3,4)5/h30H,6-29H2,1-5H3,(H-,32,34,35,36)
InChIKeyXYFJBDNBHAMVRK-UHFFFAOYSA-N
MW608.84 g/mol
LogP7.37
Rot. Bonds30

About [1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 23312933) has the molecular formula C31H65N2O7P and a molecular weight of 608.84 g/mol. Its IUPAC name is [1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID23312933
Molecular FormulaC31H65N2O7P
Molecular Weight608.84 g/mol
Exact Mass608.45
IUPAC Name[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOCC(CNC(=O)OCC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C31H65N2O7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-37-29-30(28-32-31(34)38-7-2)40-41(35,36)39-27-25-33(3,4)5/h30H,6-29H2,1-5H3,(H-,32,34,35,36)
InChIKeyXYFJBDNBHAMVRK-UHFFFAOYSA-N
XLogP7.37
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.84
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate 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

[1-[(2-ethoxy-2-oxoethyl)amino]-3-octadecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312937
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313019
[1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313145
[1-icosoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313107
(1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate
CID 23312963
[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313161
[1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88669128
1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556522
2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170

Frequently Asked Questions

What is the IUPAC name of [1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 23312933) is [1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCOCC(CNC(=O)OCC)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is XYFJBDNBHAMVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65N2O7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-37-29-30(28-32-31(34)38-7-2)40-41(35,36)39-27-25-33(3,4)5/h30H,6-29H2,1-5H3,(H-,32,34,35,36).
What are the key properties of [1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 608.84 g/mol, XLogP of 7.37, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 23312933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).