(1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate

C29H61N2O6P — CID 23312963

IUPAC(1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(CNC(C)=O)OP(=O)([O-])OCC[N+](C)(C)CCCC
InChIInChI=1S/C29H61N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-35-27-29(26-30-28(3)32)37-38(33,34)36-25-23-31(4,5)22-9-7-2/h29H,6-27H2,1-5H3,(H-,30,32,33,34)
InChIKeyRTTNSFAVGGSPFF-UHFFFAOYSA-N
MW564.79 g/mol
LogP6.37
Rot. Bonds28

About (1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate

(1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate (PubChem CID 23312963) has the molecular formula C29H61N2O6P and a molecular weight of 564.79 g/mol. Its IUPAC name is (1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate.

Molecular Properties

Compound Name(1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate
PubChem CID23312963
Molecular FormulaC29H61N2O6P
Molecular Weight564.79 g/mol
Exact Mass564.43
IUPAC Name(1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(CNC(C)=O)OP(=O)([O-])OCC[N+](C)(C)CCCC
InChIInChI=1S/C29H61N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-35-27-29(26-30-28(3)32)37-38(33,34)36-25-23-31(4,5)22-9-7-2/h29H,6-27H2,1-5H3,(H-,30,32,33,34)
InChIKeyRTTNSFAVGGSPFF-UHFFFAOYSA-N
XLogP6.37
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.79
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]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

2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
[1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88669128
[(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-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
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
[1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313019
2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
CID 177436381
[1-[(2-ethoxy-2-oxoethyl)amino]-3-octadecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312937

Frequently Asked Questions

What is the IUPAC name of (1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate?
The IUPAC name of (1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate (CID 23312963) is (1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate.
What is the SMILES notation for (1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate?
The canonical SMILES for (1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate is CCCCCCCCCCCCCCCCOCC(CNC(C)=O)OP(=O)([O-])OCC[N+](C)(C)CCCC.
What is the InChIKey of (1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate?
The InChIKey is RTTNSFAVGGSPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-35-27-29(26-30-28(3)32)37-38(33,34)36-25-23-31(4,5)22-9-7-2/h29H,6-27H2,1-5H3,(H-,30,32,33,34).
What are the key properties of (1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate?
(1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate has a molecular weight of 564.79 g/mol, XLogP of 6.37, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate is sourced from PubChem (CID 23312963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).