dithiocarboxy-diheptyl-sulfidoazanium

C15H31NS3 — CID 140539624

IUPACdithiocarboxy-diheptyl-sulfidoazanium
SMILESCCCCCCC[N+]([S-])(CCCCCCC)C(=S)S
InChIInChI=1S/C15H31NS3/c1-3-5-7-9-11-13-16(19,15(17)18)14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,17,18)
InChIKeyZFYVMAFWGQGLIK-UHFFFAOYSA-N
MW321.62 g/mol
LogP5.42
Rot. Bonds12

About dithiocarboxy-diheptyl-sulfidoazanium

dithiocarboxy-diheptyl-sulfidoazanium (PubChem CID 140539624) has the molecular formula C15H31NS3 and a molecular weight of 321.62 g/mol. Its IUPAC name is dithiocarboxy-diheptyl-sulfidoazanium.

Molecular Properties

Compound Namedithiocarboxy-diheptyl-sulfidoazanium
PubChem CID140539624
Molecular FormulaC15H31NS3
Molecular Weight321.62 g/mol
Exact Mass321.16
IUPAC Namedithiocarboxy-diheptyl-sulfidoazanium
SMILESCCCCCCC[N+]([S-])(CCCCCCC)C(=S)S
InChIInChI=1S/C15H31NS3/c1-3-5-7-9-11-13-16(19,15(17)18)14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,17,18)
InChIKeyZFYVMAFWGQGLIK-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+)
CID 158079420
propanedithioic acid;tetrabutylazanium
CID 174443731
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
decyl-tri(undecyl)azanium
CID 87810629
octadecyl-tri(undecyl)azanium
CID 87811974
hexadecyl(trihexyl)azanium
CID 19021069
hexyl(trioctadecyl)azanium
CID 87809933
octyl-tri(pentadecyl)azanium
CID 87809127
heptyl(tripentyl)azanium
CID 87447622

Frequently Asked Questions

What is the IUPAC name of dithiocarboxy-diheptyl-sulfidoazanium?
The IUPAC name of dithiocarboxy-diheptyl-sulfidoazanium (CID 140539624) is dithiocarboxy-diheptyl-sulfidoazanium.
What is the SMILES notation for dithiocarboxy-diheptyl-sulfidoazanium?
The canonical SMILES for dithiocarboxy-diheptyl-sulfidoazanium is CCCCCCC[N+]([S-])(CCCCCCC)C(=S)S.
What is the InChIKey of dithiocarboxy-diheptyl-sulfidoazanium?
The InChIKey is ZFYVMAFWGQGLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NS3/c1-3-5-7-9-11-13-16(19,15(17)18)14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,17,18).
What are the key properties of dithiocarboxy-diheptyl-sulfidoazanium?
dithiocarboxy-diheptyl-sulfidoazanium has a molecular weight of 321.62 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dithiocarboxy-diheptyl-sulfidoazanium is sourced from PubChem (CID 140539624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).