2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide

C28H59IN2O4 — CID 19829337

IUPAC2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCCC(OC)OC(C)CNC(=O)OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C28H58N2O4.HI/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(32-6)34-26(2)25-29-28(31)33-24-23-30(3,4)5;/h26-27H,7-25H2,1-6H3;1H
InChIKeyFOISZMIPWDCOGM-UHFFFAOYSA-N
MW614.69 g/mol
LogP4.06
Rot. Bonds24

About 2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide

2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide (PubChem CID 19829337) has the molecular formula C28H59IN2O4 and a molecular weight of 614.69 g/mol. Its IUPAC name is 2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide
PubChem CID19829337
Molecular FormulaC28H59IN2O4
Molecular Weight614.69 g/mol
Exact Mass614.35
IUPAC Name2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCCC(OC)OC(C)CNC(=O)OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C28H58N2O4.HI/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(32-6)34-26(2)25-29-28(31)33-24-23-30(3,4)5;/h26-27H,7-25H2,1-6H3;1H
InChIKeyFOISZMIPWDCOGM-UHFFFAOYSA-N
XLogP4.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.69
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide 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-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium
CID 88527052
trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
CID 59149018
ethyl 2-(1-methoxydecoxy)propanoate
CID 19915563
2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium
CID 54438594
trimethyl(2-tetradecoxycarbonyloxyethyl)azanium
CID 86345276
3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate
CID 118244341
1-(butoxycarbonylamino)propan-2-yl prop-2-enoate
CID 141221847
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
1,1-dimethoxytetradecane
CID 13265409
2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10346736
2-[5-[7-hydroxy-18-[10-[[12-hydroxy-13-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadecanoyl]amino]decylamino]-18-oxooctadecan-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
CID 163833432

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide (CID 19829337) is 2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide is CCCCCCCCCCCCCCCCCC(OC)OC(C)CNC(=O)OCC[N+](C)(C)C.[I-].
What is the InChIKey of 2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide?
The InChIKey is FOISZMIPWDCOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2O4.HI/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(32-6)34-26(2)25-29-28(31)33-24-23-30(3,4)5;/h26-27H,7-25H2,1-6H3;1H.
What are the key properties of 2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide?
2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide has a molecular weight of 614.69 g/mol, XLogP of 4.06, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide is sourced from PubChem (CID 19829337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).