3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium

C29H61N2O5S+ — CID 14498235

IUPAC3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CS(=O)(=O)CCC[N+](C)(C)C)OC
InChIInChI=1S/C29H60N2O5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30-29(32)36-26-28(35-5)27-37(33,34)25-22-24-31(2,3)4/h28H,6-27H2,1-5H3/p+1
InChIKeyLLYYBYULAFFZEO-UHFFFAOYSA-O
MW549.88 g/mol
LogP6.50
Rot. Bonds26

About 3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium

3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium (PubChem CID 14498235) has the molecular formula C29H61N2O5S+ and a molecular weight of 549.88 g/mol. Its IUPAC name is 3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium.

Molecular Properties

Compound Name3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
PubChem CID14498235
Molecular FormulaC29H61N2O5S+
Molecular Weight549.88 g/mol
Exact Mass549.43
IUPAC Name3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CS(=O)(=O)CCC[N+](C)(C)C)OC
InChIInChI=1S/C29H60N2O5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30-29(32)36-26-28(35-5)27-37(33,34)25-22-24-31(2,3)4/h28H,6-27H2,1-5H3/p+1
InChIKeyLLYYBYULAFFZEO-UHFFFAOYSA-O
XLogP6.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.88
LogP ≤ 56.50
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium?
The IUPAC name of 3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium (CID 14498235) is 3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium.
What is the SMILES notation for 3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium?
The canonical SMILES for 3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CS(=O)(=O)CCC[N+](C)(C)C)OC.
What is the InChIKey of 3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium?
The InChIKey is LLYYBYULAFFZEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H60N2O5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30-29(32)36-26-28(35-5)27-37(33,34)25-22-24-31(2,3)4/h28H,6-27H2,1-5H3/p+1.
What are the key properties of 3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium?
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium has a molecular weight of 549.88 g/mol, XLogP of 6.50, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium is sourced from PubChem (CID 14498235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).