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

C37H61BrN2O3S — CID 67717204

IUPAC[2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(c2ccc3ccccc3[n+]2CCCCOC)CCS1.[Br-]
InChIInChI=1S/C37H60N2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-38-36(40)42-32-37(27-31-43-37)35-26-25-33-23-18-19-24-34(33)39(35)29-21-22-30-41-2;/h18-19,23-26H,3-17,20-22,27-32H2,1-2H3;1H
InChIKeyHQSUOBWVVACENU-UHFFFAOYSA-N
MW693.88 g/mol
LogP6.88
Rot. Bonds25

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

[2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide (PubChem CID 67717204) has the molecular formula C37H61BrN2O3S and a molecular weight of 693.88 g/mol. Its IUPAC name is [2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide.

Molecular Properties

Compound Name[2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide
PubChem CID67717204
Molecular FormulaC37H61BrN2O3S
Molecular Weight693.88 g/mol
Exact Mass692.36
IUPAC Name[2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(c2ccc3ccccc3[n+]2CCCCOC)CCS1.[Br-]
InChIInChI=1S/C37H60N2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-38-36(40)42-32-37(27-31-43-37)35-26-25-33-23-18-19-24-34(33)39(35)29-21-22-30-41-2;/h18-19,23-26H,3-17,20-22,27-32H2,1-2H3;1H
InChIKeyHQSUOBWVVACENU-UHFFFAOYSA-N
XLogP6.88
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 56.88
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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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide?
The IUPAC name of [2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide (CID 67717204) is [2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide.
What is the SMILES notation for [2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide?
The canonical SMILES for [2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(c2ccc3ccccc3[n+]2CCCCOC)CCS1.[Br-].
What is the InChIKey of [2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide?
The InChIKey is HQSUOBWVVACENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-38-36(40)42-32-37(27-31-43-37)35-26-25-33-23-18-19-24-34(33)39(35)29-21-22-30-41-2;/h18-19,23-26H,3-17,20-22,27-32H2,1-2H3;1H.
What are the key properties of [2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide?
[2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide has a molecular weight of 693.88 g/mol, XLogP of 6.88, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide is sourced from PubChem (CID 67717204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).