hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium

C33H50F6NOS2Sb — CID 22342121

IUPAChexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C[n+]2c(SC)sc3ccccc32)cc1.F[Sb-](F)(F)(F)(F)F
InChIInChI=1S/C33H50NOS2.6FH.Sb/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-35-30-25-23-29(24-26-30)28-34-31-21-18-19-22-32(31)37-33(34)36-2;;;;;;;/h18-19,21-26H,3-17,20,27-28H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6
InChIKeyLOFQINIHVIWUCO-UHFFFAOYSA-H
MW776.65 g/mol
LogP12.74
Rot. Bonds21

About hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium

hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium (PubChem CID 22342121) has the molecular formula C33H50F6NOS2Sb and a molecular weight of 776.65 g/mol. Its IUPAC name is hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Namehexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
PubChem CID22342121
Molecular FormulaC33H50F6NOS2Sb
Molecular Weight776.65 g/mol
Exact Mass775.23
IUPAC Namehexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C[n+]2c(SC)sc3ccccc32)cc1.F[Sb-](F)(F)(F)(F)F
InChIInChI=1S/C33H50NOS2.6FH.Sb/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-35-30-25-23-29(24-26-30)28-34-31-21-18-19-22-32(31)37-33(34)36-2;;;;;;;/h18-19,21-26H,3-17,20,27-28H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6
InChIKeyLOFQINIHVIWUCO-UHFFFAOYSA-H
XLogP12.74
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.65
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
CID 22342159
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
pentoxybenzene;undecane
CID 174778179
1,4-dipentoxybenzene
CID 18314717
ethene;nonoxybenzene;sulfane
CID 174919596
1-hexoxy-4-pentylbenzene
CID 54277450
dodecoxybenzene;ethene;hydrate
CID 174804981
1-nonoxy-4-propylbenzene
CID 118632119
hexafluoroantimony(1-);1-iodo-2-(4-octoxyphenyl)benzene
CID 175076692
benzhydryl-tris(4-octadecoxyphenyl)phosphanium;hexafluoroantimony(1-)
CID 22342072

Frequently Asked Questions

What is the IUPAC name of hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium?
The IUPAC name of hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium (CID 22342121) is hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium is CCCCCCCCCCCCCCCCCCOc1ccc(C[n+]2c(SC)sc3ccccc32)cc1.F[Sb-](F)(F)(F)(F)F.
What is the InChIKey of hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium?
The InChIKey is LOFQINIHVIWUCO-UHFFFAOYSA-H. The full InChI is InChI=1S/C33H50NOS2.6FH.Sb/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-35-30-25-23-29(24-26-30)28-34-31-21-18-19-22-32(31)37-33(34)36-2;;;;;;;/h18-19,21-26H,3-17,20,27-28H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6.
What are the key properties of hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium?
hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium has a molecular weight of 776.65 g/mol, XLogP of 12.74, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexafluoroantimony(1-);2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 22342121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).