[cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate

C15H28BF4NS — CID 11256322

IUPAC[cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate
SMILESCCCC/C=C\SC(C1CCCCC1)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C15H28NS.BF4/c1-4-5-6-10-13-17-15(16(2)3)14-11-8-7-9-12-14;2-1(3,4)5/h10,13-14H,4-9,11-12H2,1-3H3;/q+1;-1/b13-10-;
InChIKeyLGYNZTSRZJXVSD-ALUHPYBCSA-N
MW341.27 g/mol
LogP5.97
Rot. Bonds5

About [cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate

[cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate (PubChem CID 11256322) has the molecular formula C15H28BF4NS and a molecular weight of 341.27 g/mol. Its IUPAC name is [cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate.

Molecular Properties

Compound Name[cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate
PubChem CID11256322
Molecular FormulaC15H28BF4NS
Molecular Weight341.27 g/mol
Exact Mass341.20
IUPAC Name[cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate
SMILESCCCC/C=C\SC(C1CCCCC1)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C15H28NS.BF4/c1-4-5-6-10-13-17-15(16(2)3)14-11-8-7-9-12-14;2-1(3,4)5/h10,13-14H,4-9,11-12H2,1-3H3;/q+1;-1/b13-10-;
InChIKeyLGYNZTSRZJXVSD-ALUHPYBCSA-N
XLogP5.97
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.27
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate?
The IUPAC name of [cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate (CID 11256322) is [cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate.
What is the SMILES notation for [cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate?
The canonical SMILES for [cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate is CCCC/C=C\SC(C1CCCCC1)=[N+](C)C.F[B-](F)(F)F.
What is the InChIKey of [cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate?
The InChIKey is LGYNZTSRZJXVSD-ALUHPYBCSA-N. The full InChI is InChI=1S/C15H28NS.BF4/c1-4-5-6-10-13-17-15(16(2)3)14-11-8-7-9-12-14;2-1(3,4)5/h10,13-14H,4-9,11-12H2,1-3H3;/q+1;-1/b13-10-;.
What are the key properties of [cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate?
[cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate has a molecular weight of 341.27 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate is sourced from PubChem (CID 11256322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).