2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride

C31H63ClN4O5 — CID 19829216

IUPAC2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNC(=O)N(CC[N+](C)(C)C)C(C)=O)OC.[Cl-]
InChIInChI=1S/C31H62N4O5.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-31(38)40-27-29(39-6)26-33-30(37)34(28(2)36)24-25-35(3,4)5;/h29H,7-27H2,1-6H3,(H-,32,33,37,38);1H
InChIKeyVJPTYDSJNLLGPW-UHFFFAOYSA-N
MW607.32 g/mol
LogP3.26
Rot. Bonds25

About 2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride

2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride (PubChem CID 19829216) has the molecular formula C31H63ClN4O5 and a molecular weight of 607.32 g/mol. Its IUPAC name is 2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride
PubChem CID19829216
Molecular FormulaC31H63ClN4O5
Molecular Weight607.32 g/mol
Exact Mass606.45
IUPAC Name2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNC(=O)N(CC[N+](C)(C)C)C(C)=O)OC.[Cl-]
InChIInChI=1S/C31H62N4O5.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-31(38)40-27-29(39-6)26-33-30(37)34(28(2)36)24-25-35(3,4)5;/h29H,7-27H2,1-6H3,(H-,32,33,37,38);1H
InChIKeyVJPTYDSJNLLGPW-UHFFFAOYSA-N
XLogP3.26
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium
CID 57184373
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride
CID 88527029
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498235
2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10346736
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride
CID 67947885
[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide
CID 14017046
[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835030
[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
CID 173415356
[3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835031
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate
CID 57284508

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride?
The IUPAC name of 2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride (CID 19829216) is 2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride?
The canonical SMILES for 2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNC(=O)N(CC[N+](C)(C)C)C(C)=O)OC.[Cl-].
What is the InChIKey of 2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride?
The InChIKey is VJPTYDSJNLLGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N4O5.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-31(38)40-27-29(39-6)26-33-30(37)34(28(2)36)24-25-35(3,4)5;/h29H,7-27H2,1-6H3,(H-,32,33,37,38);1H.
What are the key properties of 2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride?
2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride has a molecular weight of 607.32 g/mol, XLogP of 3.26, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride is sourced from PubChem (CID 19829216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).