[(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate

C37H61N2O3S+ — CID 54075995

About [(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate

[(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate (PubChem CID 54075995) has the molecular formula C37H61N2O3S+ and a molecular weight of 613.97 g/mol. Its IUPAC name is [(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate.

Molecular Properties

• Compound Name: [(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate
• PubChem CID: 54075995
• Molecular Formula: C37H61N2O3S+
• Molecular Weight: 613.97 g/mol
• Exact Mass: 613.44
• IUPAC Name: [(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1C[C@@H](COCCCC[n+]2cccc3ccccc32)S1
• InChI: InChI=1S/C37H60N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-38-37(40)42-32-35-30-34(43-35)31-41-29-21-20-27-39-28-22-24-33-23-17-18-25-36(33)39/h17-18,22-25,28,34-35H,2-16,19-21,26-27,29-32H2,1H3/p+1/t34-,35-/m0/s1
• InChIKey: MJRZFOGMZUGGTJ-PXLJZGITSA-O
• XLogP: 9.79
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.97
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate?

The IUPAC name of [(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate (CID 54075995) is [(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate.

What is the SMILES notation for [(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate?

The canonical SMILES for [(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1C[C@@H](COCCCC[n+]2cccc3ccccc32)S1.

What is the InChIKey of [(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate?

The InChIKey is MJRZFOGMZUGGTJ-PXLJZGITSA-O. The full InChI is InChI=1S/C37H60N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-38-37(40)42-32-35-30-34(43-35)31-41-29-21-20-27-39-28-22-24-33-23-17-18-25-36(33)39/h17-18,22-25,28,34-35H,2-16,19-21,26-27,29-32H2,1H3/p+1/t34-,35-/m0/s1.

What are the key properties of [(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate?

[(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate has a molecular weight of 613.97 g/mol, XLogP of 9.79, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate is sourced from PubChem (CID 54075995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).