2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium

C31H62N3O6+ — CID 54438594

IUPAC2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(NC(=O)OCCCN(C(C)=O)C(=O)OCC[N+](C)(C)C)C(C)OC
InChIInChI=1S/C31H61N3O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(27(2)38-7)32-30(36)39-25-21-23-33(28(3)35)31(37)40-26-24-34(4,5)6/h27,29H,8-26H2,1-7H3/p+1
InChIKeyWMMFPRBNNHPIFC-UHFFFAOYSA-O
MW572.85 g/mol
LogP6.68
Rot. Bonds24

About 2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium

2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium (PubChem CID 54438594) has the molecular formula C31H62N3O6+ and a molecular weight of 572.85 g/mol. Its IUPAC name is 2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium
PubChem CID54438594
Molecular FormulaC31H62N3O6+
Molecular Weight572.85 g/mol
Exact Mass572.46
IUPAC Name2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(NC(=O)OCCCN(C(C)=O)C(=O)OCC[N+](C)(C)C)C(C)OC
InChIInChI=1S/C31H61N3O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(27(2)38-7)32-30(36)39-25-21-23-33(28(3)35)31(37)40-26-24-34(4,5)6/h27,29H,8-26H2,1-7H3/p+1
InChIKeyWMMFPRBNNHPIFC-UHFFFAOYSA-O
XLogP6.68
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.85
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate
CID 54294490
2-[2-(1-methoxyoctadecan-3-yloxy)propylcarbamoyloxy]ethyl-trimethylazanium
CID 88527052
trimethyl(2-tetradecoxycarbonyloxyethyl)azanium
CID 86345276
2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride
CID 19829216
methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate
CID 10991759
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
hexyl 3-(hexoxycarbonylamino)butanoate
CID 91729746
ethyl N-propan-2-ylcarbamate;tetrabutylazanium
CID 174855037
nonoxycarbonyl(pentyl)carbamic acid
CID 54125876
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium (CID 54438594) is 2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(NC(=O)OCCCN(C(C)=O)C(=O)OCC[N+](C)(C)C)C(C)OC.
What is the InChIKey of 2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium?
The InChIKey is WMMFPRBNNHPIFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H61N3O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(27(2)38-7)32-30(36)39-25-21-23-33(28(3)35)31(37)40-26-24-34(4,5)6/h27,29H,8-26H2,1-7H3/p+1.
What are the key properties of 2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium?
2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium has a molecular weight of 572.85 g/mol, XLogP of 6.68, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 54438594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).