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

C37H61BrN2O3S — CID 70342681

IUPAC[4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1CC(COCCCC[n+]2cccc3ccccc32)S1.[Br-]
InChIInChI=1S/C37H60N2O3S.BrH/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;1H
InChIKeyWQMUNEAAVWWVSK-UHFFFAOYSA-N
MW693.88 g/mol
LogP6.79
Rot. Bonds26

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

[4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide (PubChem CID 70342681) has the molecular formula C37H61BrN2O3S and a molecular weight of 693.88 g/mol. Its IUPAC name is [4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide.

Molecular Properties

Compound Name[4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide
PubChem CID70342681
Molecular FormulaC37H61BrN2O3S
Molecular Weight693.88 g/mol
Exact Mass692.36
IUPAC Name[4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1CC(COCCCC[n+]2cccc3ccccc32)S1.[Br-]
InChIInChI=1S/C37H60N2O3S.BrH/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;1H
InChIKeyWQMUNEAAVWWVSK-UHFFFAOYSA-N
XLogP6.79
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 56.79
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_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate
CID 54075995
[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide
CID 21463427
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate
CID 57311599
[(2S,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 54253159
[4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
CID 70341637
[4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate
CID 14834963
[2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride
CID 14834871
[(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride
CID 22870707
[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide
CID 14834845
4-quinolin-1-ium-1-ylbutyl acetate
CID 68782899
[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate
CID 14834927
[2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide
CID 67717204

Frequently Asked Questions

What is the IUPAC name of [4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide?
The IUPAC name of [4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide (CID 70342681) is [4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide.
What is the SMILES notation for [4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide?
The canonical SMILES for [4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide is CCCCCCCCCCCCCCCCCCNC(=O)OCC1CC(COCCCC[n+]2cccc3ccccc32)S1.[Br-].
What is the InChIKey of [4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide?
The InChIKey is WQMUNEAAVWWVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N2O3S.BrH/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;1H.
What are the key properties of [4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide?
[4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide has a molecular weight of 693.88 g/mol, XLogP of 6.79, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide is sourced from PubChem (CID 70342681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).