[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide

C40H65BrN2O4 — CID 21463427

IUPAC[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCC[n+]2cccc3ccccc32)CCCC1.[Br-]
InChIInChI=1S/C40H64N2O4.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-41-39(44)46-35-40(29-20-21-30-40)34-45-38(43)28-19-23-32-42-33-24-26-36-25-17-18-27-37(36)42;/h17-18,24-27,33H,2-16,19-23,28-32,34-35H2,1H3;1H
InChIKeyHKGGAHZXPWVULN-UHFFFAOYSA-N
MW717.87 g/mol
LogP7.39
Rot. Bonds26

About [1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide

[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide (PubChem CID 21463427) has the molecular formula C40H65BrN2O4 and a molecular weight of 717.87 g/mol. Its IUPAC name is [1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide.

Molecular Properties

Compound Name[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide
PubChem CID21463427
Molecular FormulaC40H65BrN2O4
Molecular Weight717.87 g/mol
Exact Mass716.41
IUPAC Name[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCC[n+]2cccc3ccccc32)CCCC1.[Br-]
InChIInChI=1S/C40H64N2O4.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-41-39(44)46-35-40(29-20-21-30-40)34-45-38(43)28-19-23-32-42-33-24-26-36-25-17-18-27-37(36)42;/h17-18,24-27,33H,2-16,19-23,28-32,34-35H2,1H3;1H
InChIKeyHKGGAHZXPWVULN-UHFFFAOYSA-N
XLogP7.39
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 57.39
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

[4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide
CID 70342681
[(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate
CID 54075995
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
[2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride
CID 14834871
[2-[1-(4-methoxybutyl)quinolin-1-ium-2-yl]thietan-2-yl]methyl N-octadecylcarbamate bromide
CID 67717204
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide
CID 14834845
[4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate
CID 14834963
[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate
CID 14834927
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate
CID 14834937
[1-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298139
[(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 54249400

Frequently Asked Questions

What is the IUPAC name of [1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide?
The IUPAC name of [1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide (CID 21463427) is [1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide.
What is the SMILES notation for [1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide?
The canonical SMILES for [1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCC[n+]2cccc3ccccc32)CCCC1.[Br-].
What is the InChIKey of [1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide?
The InChIKey is HKGGAHZXPWVULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O4.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-41-39(44)46-35-40(29-20-21-30-40)34-45-38(43)28-19-23-32-42-33-24-26-36-25-17-18-27-37(36)42;/h17-18,24-27,33H,2-16,19-23,28-32,34-35H2,1H3;1H.
What are the key properties of [1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide?
[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide has a molecular weight of 717.87 g/mol, XLogP of 7.39, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide is sourced from PubChem (CID 21463427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).