trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide

C21H39IN2O2S — CID 57393510

IUPACtrimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide
SMILESCCCCCCCC(=O)c1ncc(CCCCSCCC[N+](C)(C)C)o1.[I-]
InChIInChI=1S/C21H39N2O2S.HI/c1-5-6-7-8-9-14-20(24)21-22-18-19(25-21)13-10-11-16-26-17-12-15-23(2,3)4;/h18H,5-17H2,1-4H3;1H/q+1;/p-1
InChIKeyCIFSYKVOEUMEGV-UHFFFAOYSA-M
MW510.53 g/mol
LogP2.37
Rot. Bonds16

About trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide

trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide (PubChem CID 57393510) has the molecular formula C21H39IN2O2S and a molecular weight of 510.53 g/mol. Its IUPAC name is trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide
PubChem CID57393510
Molecular FormulaC21H39IN2O2S
Molecular Weight510.53 g/mol
Exact Mass510.18
IUPAC Nametrimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide
SMILESCCCCCCCC(=O)c1ncc(CCCCSCCC[N+](C)(C)C)o1.[I-]
InChIInChI=1S/C21H39N2O2S.HI/c1-5-6-7-8-9-14-20(24)21-22-18-19(25-21)13-10-11-16-26-17-12-15-23(2,3)4;/h18H,5-17H2,1-4H3;1H/q+1;/p-1
InChIKeyCIFSYKVOEUMEGV-UHFFFAOYSA-M
XLogP2.37
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-[3-[3-(Dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 56951558
1-[5-[2-[3-(Dimethylamino)propylsulfonyl]ethyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 57397006
1-[5-[2-[3-(Dimethylamino)propylsulfonyl]ethyl]-1,3-oxazol-2-yl]octan-1-one
CID 57395229
3-[2-(2-Dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide
CID 57395234
1-[5-[3-[3-(Dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one
CID 57402233
3-[3-(2-Dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide
CID 57403974
1-[5-[2-[3-(Dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one
CID 57391779
1-[5-[4-[3-(Dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 57391780
Trimethyl-[3-[2-(2-octanoyl-1,3-oxazol-5-yl)ethylsulfanyl]propyl]azanium iodide
CID 57391781
3-[5-(2-Dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide
CID 57391783
1-[5-[5-[3-(Dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one
CID 57393508
1-[5-[6-[3-(Dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 57393509

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide?
The IUPAC name of trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide (CID 57393510) is trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide is CCCCCCCC(=O)c1ncc(CCCCSCCC[N+](C)(C)C)o1.[I-].
What is the InChIKey of trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide?
The InChIKey is CIFSYKVOEUMEGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H39N2O2S.HI/c1-5-6-7-8-9-14-20(24)21-22-18-19(25-21)13-10-11-16-26-17-12-15-23(2,3)4;/h18H,5-17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide?
trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide has a molecular weight of 510.53 g/mol, XLogP of 2.37, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide is sourced from PubChem (CID 57393510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).