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

C31H63N4O5+ — CID 57184373

IUPAC2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CN(C(C)=O)C(=O)NCC[N+](C)(C)C)OC
InChIInChI=1S/C31H62N4O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-31(38)40-27-29(39-6)26-34(28(2)36)30(37)32-24-25-35(3,4)5/h29H,7-27H2,1-6H3,(H-,32,33,37,38)/p+1
InChIKeyOOXAUKVPFUCYRQ-UHFFFAOYSA-O
MW571.87 g/mol
LogP6.25
Rot. Bonds25

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

2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium (PubChem CID 57184373) has the molecular formula C31H63N4O5+ and a molecular weight of 571.87 g/mol. Its IUPAC name is 2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium
PubChem CID57184373
Molecular FormulaC31H63N4O5+
Molecular Weight571.87 g/mol
Exact Mass571.48
IUPAC Name2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CN(C(C)=O)C(=O)NCC[N+](C)(C)C)OC
InChIInChI=1S/C31H62N4O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-31(38)40-27-29(39-6)26-34(28(2)36)30(37)32-24-25-35(3,4)5/h29H,7-27H2,1-6H3,(H-,32,33,37,38)/p+1
InChIKeyOOXAUKVPFUCYRQ-UHFFFAOYSA-O
XLogP6.25
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.87
LogP ≤ 56.25
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 chloride
CID 19829216
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498235
2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10346736
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride
CID 88527029
[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
[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
CID 173415356
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate
CID 57284508
4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
CID 20789752
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide
CID 19829185

Frequently Asked Questions

What is the IUPAC name of 2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium (CID 57184373) is 2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CN(C(C)=O)C(=O)NCC[N+](C)(C)C)OC.
What is the InChIKey of 2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium?
The InChIKey is OOXAUKVPFUCYRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H62N4O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-31(38)40-27-29(39-6)26-34(28(2)36)30(37)32-24-25-35(3,4)5/h29H,7-27H2,1-6H3,(H-,32,33,37,38)/p+1.
What are the key properties of 2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium?
2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium has a molecular weight of 571.87 g/mol, XLogP of 6.25, 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 is sourced from PubChem (CID 57184373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).