[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate

C39H67N4O6S+ — CID 14834937

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H66N4O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-40-37(44)48-33-35(42-38(45)49-39(2,3)4)32-41-50(46,47)31-24-30-43-29-23-26-34-25-20-21-27-36(34)43/h20-21,23,25-27,29,35,41H,5-19,22,24,28,30-33H2,1-4H3,(H-,40,42,44,45)/p+1
InChIKeySYUOCNLFQCMFAC-UHFFFAOYSA-O
MW720.05 g/mol
LogP8.32
Rot. Bonds27

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate (PubChem CID 14834937) has the molecular formula C39H67N4O6S+ and a molecular weight of 720.05 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate
PubChem CID14834937
Molecular FormulaC39H67N4O6S+
Molecular Weight720.05 g/mol
Exact Mass719.48
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H66N4O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-40-37(44)48-33-35(42-38(45)49-39(2,3)4)32-41-50(46,47)31-24-30-43-29-23-26-34-25-20-21-27-36(34)43/h20-21,23,25-27,29,35,41H,5-19,22,24,28,30-33H2,1-4H3,(H-,40,42,44,45)/p+1
InChIKeySYUOCNLFQCMFAC-UHFFFAOYSA-O
XLogP8.32
TPSA126.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.05
LogP ≤ 58.32
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 [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] 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
[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-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride
CID 14834871
butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate
CID 19884242
[(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
[3-[hydroxy-[2-(quinolin-1-ium-1-ylmethyl)phenoxy]phosphanyl]oxy-2-methoxypropyl] N-octadecylcarbamate
CID 19743766
[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate
CID 14835026
tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
CID 25030466
tert-butyl N-nonylcarbamate;ethane
CID 168941348
[3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835031

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate (CID 14834937) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate?
The InChIKey is SYUOCNLFQCMFAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H66N4O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-40-37(44)48-33-35(42-38(45)49-39(2,3)4)32-41-50(46,47)31-24-30-43-29-23-26-34-25-20-21-27-36(34)43/h20-21,23,25-27,29,35,41H,5-19,22,24,28,30-33H2,1-4H3,(H-,40,42,44,45)/p+1.
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate has a molecular weight of 720.05 g/mol, XLogP of 8.32, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate is sourced from PubChem (CID 14834937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).