3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium

C40H81N4O12PS3+2 — CID 159948940

IUPAC3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium
SMILESC=S(=O)(O)CCC[N+](C)(C)CCCNC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(=O)OCCNC(=O)CCCCC(S)CCS
InChIInChI=1S/C40H79N4O12PS3/c1-12-39(4,35(46)42-20-15-22-44(9,10)23-16-30-60(11,51)52)32-40(5,37(48)53-25-21-41-34(45)18-14-13-17-33(59)19-29-58)31-38(2,3)36(47)54-27-28-56-57(49,50)55-26-24-43(6,7)8/h33H,11-32H2,1-10H3,(H4-2,41,42,45,46,49,50,51,52,58,59)/p+2
InChIKeyCBDMBIKKBLXLHQ-UHFFFAOYSA-P
MW937.28 g/mol
LogP4.60
Rot. Bonds34

About 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium

3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium (PubChem CID 159948940) has the molecular formula C40H81N4O12PS3+2 and a molecular weight of 937.28 g/mol. Its IUPAC name is 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium.

Molecular Properties

Compound Name3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium
PubChem CID159948940
Molecular FormulaC40H81N4O12PS3+2
Molecular Weight937.28 g/mol
Exact Mass936.47
IUPAC Name3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium
SMILESC=S(=O)(O)CCC[N+](C)(C)CCCNC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(=O)OCCNC(=O)CCCCC(S)CCS
InChIInChI=1S/C40H79N4O12PS3/c1-12-39(4,35(46)42-20-15-22-44(9,10)23-16-30-60(11,51)52)32-40(5,37(48)53-25-21-41-34(45)18-14-13-17-33(59)19-29-58)31-38(2,3)36(47)54-27-28-56-57(49,50)55-26-24-43(6,7)8/h33H,11-32H2,1-10H3,(H4-2,41,42,45,46,49,50,51,52,58,59)/p+2
InChIKeyCBDMBIKKBLXLHQ-UHFFFAOYSA-P
XLogP4.60
TPSA203.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.28
LogP ≤ 54.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium with MolForge

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Related Compounds

3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium
CID 161023485
2-[2-[4-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-2-ethyl-2,4,6,6-tetramethyl-7-oxo-7-propoxyheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 146899453
CID 158303290
CID 158303290
2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102340984
disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate)
CID 162223904
2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59002362
3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 118198979
3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 123524687
deuterium monohydride;2-[2-[4-dodecoxycarbonyl-2-ethyl-6-(2-hydroxypropoxycarbonyl)-2,4,6,8,8-pentamethyl-9-oxo-9-(3-trihydroxysilylpropoxy)nonanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[2-[4-dodecoxycarbonyl-2-ethyl-6-(2-hydroxypropoxycarbonyl)-2,4,6,8,8-pentamethyl-9-oxo-9-(3-trimethoxysilylpropoxy)nonanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;hydrate
CID 162290667
2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 159265327
deuterium monohydride;2-[2-[4-dodecoxycarbonyl-2-ethyl-6-(2-hydroxypropoxycarbonyl)-2,4,6,8,8-pentamethyl-9-oxo-9-(3-trihydroxysilylpropoxy)nonanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[2-[4-dodecoxycarbonyl-2-ethyl-6-(2-hydroxypropoxycarbonyl)-2,4,6,8,8-pentamethyl-9-oxo-9-(3-trimethoxysilylpropoxy)nonanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;methane;hydrate
CID 157232794
N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide
CID 102100758

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium?
The IUPAC name of 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium (CID 159948940) is 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium.
What is the SMILES notation for 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium?
The canonical SMILES for 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium is C=S(=O)(O)CCC[N+](C)(C)CCCNC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(=O)OCCNC(=O)CCCCC(S)CCS.
What is the InChIKey of 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium?
The InChIKey is CBDMBIKKBLXLHQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H79N4O12PS3/c1-12-39(4,35(46)42-20-15-22-44(9,10)23-16-30-60(11,51)52)32-40(5,37(48)53-25-21-41-34(45)18-14-13-17-33(59)19-29-58)31-38(2,3)36(47)54-27-28-56-57(49,50)55-26-24-43(6,7)8/h33H,11-32H2,1-10H3,(H4-2,41,42,45,46,49,50,51,52,58,59)/p+2.
What are the key properties of 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium?
3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium has a molecular weight of 937.28 g/mol, XLogP of 4.60, 34 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl]-dimethylazanium is sourced from PubChem (CID 159948940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).