2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium

C28H59N2O4+ — CID 88527052

IUPAC2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(CCOC)OC(C)CNC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C28H58N2O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(21-23-32-6)34-26(2)25-29-28(31)33-24-22-30(3,4)5/h26-27H,7-25H2,1-6H3/p+1
InChIKeyPOFXOKXPWXPCDQ-UHFFFAOYSA-O
MW487.79 g/mol
LogP6.71
Rot. Bonds24

About 2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium

2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium (PubChem CID 88527052) has the molecular formula C28H59N2O4+ and a molecular weight of 487.79 g/mol. Its IUPAC name is 2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium
PubChem CID88527052
Molecular FormulaC28H59N2O4+
Molecular Weight487.79 g/mol
Exact Mass487.45
IUPAC Name2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(CCOC)OC(C)CNC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C28H58N2O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(21-23-32-6)34-26(2)25-29-28(31)33-24-22-30(3,4)5/h26-27H,7-25H2,1-6H3/p+1
InChIKeyPOFXOKXPWXPCDQ-UHFFFAOYSA-O
XLogP6.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.79
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(1-methoxyoctadecoxy)propylcarbamoyloxy]ethyl-trimethylazanium iodide
CID 19829337
trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
CID 59149018
3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate
CID 118244341
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374452
2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10346736
trimethyl(2-tetradecoxycarbonyloxyethyl)azanium
CID 86345276
trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium
CID 19992441
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
1-(butoxycarbonylamino)propan-2-yl prop-2-enoate
CID 141221847
2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium?
The IUPAC name of 2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium (CID 88527052) is 2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium is CCCCCCCCCCCCCCCC(CCOC)OC(C)CNC(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium?
The InChIKey is POFXOKXPWXPCDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H58N2O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(21-23-32-6)34-26(2)25-29-28(31)33-24-22-30(3,4)5/h26-27H,7-25H2,1-6H3/p+1.
What are the key properties of 2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium?
2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium has a molecular weight of 487.79 g/mol, XLogP of 6.71, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium is sourced from PubChem (CID 88527052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).