[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate

C36H61N4O6S+ — CID 14834927

IUPAC[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)OC(=O)NC
InChIInChI=1S/C36H60N4O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-38-36(42)45-31-33(46-35(41)37-2)30-39-47(43,44)29-22-28-40-27-21-24-32-23-18-19-25-34(32)40/h18-19,21,23-25,27,33,39H,3-17,20,22,26,28-31H2,1-2H3,(H-,37,38,41,42)/p+1
InChIKeyHMJCVSOTCIVYEN-UHFFFAOYSA-O
MW677.97 g/mol
LogP7.15
Rot. Bonds27

About [1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate

[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate (PubChem CID 14834927) has the molecular formula C36H61N4O6S+ and a molecular weight of 677.97 g/mol. Its IUPAC name is [1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate
PubChem CID14834927
Molecular FormulaC36H61N4O6S+
Molecular Weight677.97 g/mol
Exact Mass677.43
IUPAC Name[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)OC(=O)NC
InChIInChI=1S/C36H60N4O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-38-36(42)45-31-33(46-35(41)37-2)30-39-47(43,44)29-22-28-40-27-21-24-32-23-18-19-25-34(32)40/h18-19,21,23-25,27,33,39H,3-17,20,22,26,28-31H2,1-2H3,(H-,37,38,41,42)/p+1
InChIKeyHMJCVSOTCIVYEN-UHFFFAOYSA-O
XLogP7.15
TPSA126.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.97
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate with MolForge

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Related Compounds

[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide
CID 14834845
[2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride
CID 14834871
[4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate
CID 14834963
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate
CID 14834937
[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate
CID 14835026
[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
[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide
CID 21463427
[(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
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
CID 88629785

Frequently Asked Questions

What is the IUPAC name of [1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate?
The IUPAC name of [1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate (CID 14834927) is [1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate.
What is the SMILES notation for [1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate?
The canonical SMILES for [1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)OC(=O)NC.
What is the InChIKey of [1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate?
The InChIKey is HMJCVSOTCIVYEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H60N4O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-38-36(42)45-31-33(46-35(41)37-2)30-39-47(43,44)29-22-28-40-27-21-24-32-23-18-19-25-34(32)40/h18-19,21,23-25,27,33,39H,3-17,20,22,26,28-31H2,1-2H3,(H-,37,38,41,42)/p+1.
What are the key properties of [1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate?
[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate has a molecular weight of 677.97 g/mol, XLogP of 7.15, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate is sourced from PubChem (CID 14834927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).