cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate

C26H46N2O3S — CID 87775683

IUPACcyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate
SMILESCCCCCCCC[N+](C)(CC#N)CCCCCCCC.O=S(=O)([O-])Cc1ccccc1
InChIInChI=1S/C19H39N2.C7H8O3S/c1-4-6-8-10-12-14-17-21(3,19-16-20)18-15-13-11-9-7-5-2;8-11(9,10)6-7-4-2-1-3-5-7/h4-15,17-19H2,1-3H3;1-5H,6H2,(H,8,9,10)/q+1;/p-1
InChIKeyFPJCWZGEZJXYKL-UHFFFAOYSA-M
MW466.73 g/mol
LogP6.41
Rot. Bonds17

About cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate

cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate (PubChem CID 87775683) has the molecular formula C26H46N2O3S and a molecular weight of 466.73 g/mol. Its IUPAC name is cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate.

Molecular Properties

Compound Namecyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate
PubChem CID87775683
Molecular FormulaC26H46N2O3S
Molecular Weight466.73 g/mol
Exact Mass466.32
IUPAC Namecyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate
SMILESCCCCCCCC[N+](C)(CC#N)CCCCCCCC.O=S(=O)([O-])Cc1ccccc1
InChIInChI=1S/C19H39N2.C7H8O3S/c1-4-6-8-10-12-14-17-21(3,19-16-20)18-15-13-11-9-7-5-2;8-11(9,10)6-7-4-2-1-3-5-7/h4-15,17-19H2,1-3H3;1-5H,6H2,(H,8,9,10)/q+1;/p-1
InChIKeyFPJCWZGEZJXYKL-UHFFFAOYSA-M
XLogP6.41
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.73
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate
CID 141444540
cyanomethyl-dihexyl-methylazanium
CID 21018206
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
cerium(3+);phenylmethanesulfonate
CID 141496553
bis(dimethyl-octadecyl-phenylazanium);sulfate
CID 67908951
benzyl-methyl-octadecyl-propylazanium
CID 158066807
bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
benzenesulfonic acid;methyl(trioctyl)azanium
CID 87092563
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990
disodium;undecylbenzene;sulfate
CID 159605897
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693

Frequently Asked Questions

What is the IUPAC name of cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate?
The IUPAC name of cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate (CID 87775683) is cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate.
What is the SMILES notation for cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate?
The canonical SMILES for cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate is CCCCCCCC[N+](C)(CC#N)CCCCCCCC.O=S(=O)([O-])Cc1ccccc1.
What is the InChIKey of cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate?
The InChIKey is FPJCWZGEZJXYKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H39N2.C7H8O3S/c1-4-6-8-10-12-14-17-21(3,19-16-20)18-15-13-11-9-7-5-2;8-11(9,10)6-7-4-2-1-3-5-7/h4-15,17-19H2,1-3H3;1-5H,6H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate?
cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate has a molecular weight of 466.73 g/mol, XLogP of 6.41, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate is sourced from PubChem (CID 87775683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).