[4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate

C37H62N3O5S+ — CID 14834963

IUPAC[4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)CC(C)=O
InChIInChI=1S/C37H61N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-38-37(42)45-32-34(30-33(2)41)31-39-46(43,44)29-22-28-40-27-21-24-35-23-18-19-25-36(35)40/h18-19,21,23-25,27,34,39H,3-17,20,22,26,28-32H2,1-2H3/p+1
InChIKeyIGTBGNYDHLREKO-UHFFFAOYSA-O
MW660.99 g/mol
LogP8.02
Rot. Bonds28

About [4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate

[4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate (PubChem CID 14834963) has the molecular formula C37H62N3O5S+ and a molecular weight of 660.99 g/mol. Its IUPAC name is [4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate
PubChem CID14834963
Molecular FormulaC37H62N3O5S+
Molecular Weight660.99 g/mol
Exact Mass660.44
IUPAC Name[4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)CC(C)=O
InChIInChI=1S/C37H61N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-38-37(42)45-32-34(30-33(2)41)31-39-46(43,44)29-22-28-40-27-21-24-35-23-18-19-25-36(35)40/h18-19,21,23-25,27,34,39H,3-17,20,22,26,28-32H2,1-2H3/p+1
InChIKeyIGTBGNYDHLREKO-UHFFFAOYSA-O
XLogP8.02
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.99
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate with MolForge

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Related Compounds

[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide
CID 14834845
[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate
CID 14834927
[2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride
CID 14834871
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate
CID 14834937
[(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate
CID 54075995
[4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide
CID 70342681
[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate
CID 14835026
[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide
CID 21463427
[3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate
CID 19743766
[3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835031
[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835030
4-quinolin-1-ium-1-ylbutyl acetate
CID 68782899

Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate?
The IUPAC name of [4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate (CID 14834963) is [4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate.
What is the SMILES notation for [4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate?
The canonical SMILES for [4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)CC(C)=O.
What is the InChIKey of [4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate?
The InChIKey is IGTBGNYDHLREKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H61N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-38-37(42)45-32-34(30-33(2)41)31-39-46(43,44)29-22-28-40-27-21-24-35-23-18-19-25-36(35)40/h18-19,21,23-25,27,34,39H,3-17,20,22,26,28-32H2,1-2H3/p+1.
What are the key properties of [4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate?
[4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate has a molecular weight of 660.99 g/mol, XLogP of 8.02, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate is sourced from PubChem (CID 14834963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).