[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide

C35H60IN3O5S — CID 14834845

IUPAC[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)OC.[I-]
InChIInChI=1S/C35H59N3O5S.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-36-35(39)43-31-33(42-2)30-37-44(40,41)29-22-28-38-27-21-24-32-23-18-19-25-34(32)38;/h18-19,21,23-25,27,33,37H,3-17,20,22,26,28-31H2,1-2H3;1H
InChIKeyZCNKQWUQWVNYIV-UHFFFAOYSA-N
MW761.85 g/mol
LogP4.44
Rot. Bonds27

About [2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide

[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide (PubChem CID 14834845) has the molecular formula C35H60IN3O5S and a molecular weight of 761.85 g/mol. Its IUPAC name is [2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide.

Molecular Properties

Compound Name[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide
PubChem CID14834845
Molecular FormulaC35H60IN3O5S
Molecular Weight761.85 g/mol
Exact Mass761.33
IUPAC Name[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)OC.[I-]
InChIInChI=1S/C35H59N3O5S.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-36-35(39)43-31-33(42-2)30-37-44(40,41)29-22-28-38-27-21-24-32-23-18-19-25-34(32)38;/h18-19,21,23-25,27,33,37H,3-17,20,22,26,28-31H2,1-2H3;1H
InChIKeyZCNKQWUQWVNYIV-UHFFFAOYSA-N
XLogP4.44
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.85
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide with MolForge

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Related Compounds

[2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride
CID 14834871
[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate
CID 14834927
[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-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835031
[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835030
[3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate
CID 19743766
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
CID 88629785
[(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-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide
CID 70342681

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide?
The IUPAC name of [2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide (CID 14834845) is [2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide.
What is the SMILES notation for [2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide?
The canonical SMILES for [2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)OC.[I-].
What is the InChIKey of [2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide?
The InChIKey is ZCNKQWUQWVNYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59N3O5S.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-36-35(39)43-31-33(42-2)30-37-44(40,41)29-22-28-38-27-21-24-32-23-18-19-25-34(32)38;/h18-19,21,23-25,27,33,37H,3-17,20,22,26,28-31H2,1-2H3;1H.
What are the key properties of [2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide?
[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide has a molecular weight of 761.85 g/mol, XLogP of 4.44, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide is sourced from PubChem (CID 14834845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).