1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate

C13H26BF4NS — CID 134919589

IUPAC1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate
SMILESCCCC/C=C\SC(CCCC)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C13H26NS.BF4/c1-5-7-9-10-12-15-13(14(3)4)11-8-6-2;2-1(3,4)5/h10,12H,5-9,11H2,1-4H3;/q+1;-1/b12-10-;
InChIKeySMSYJKVYJNNDQZ-BBJSDXRSSA-N
MW315.23 g/mol
LogP5.58
Rot. Bonds7

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

1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate (PubChem CID 134919589) has the molecular formula C13H26BF4NS and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate.

Molecular Properties

Compound Name1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate
PubChem CID134919589
Molecular FormulaC13H26BF4NS
Molecular Weight315.23 g/mol
Exact Mass315.18
IUPAC Name1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate
SMILESCCCC/C=C\SC(CCCC)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C13H26NS.BF4/c1-5-7-9-10-12-15-13(14(3)4)11-8-6-2;2-1(3,4)5/h10,12H,5-9,11H2,1-4H3;/q+1;-1/b12-10-;
InChIKeySMSYJKVYJNNDQZ-BBJSDXRSSA-N
XLogP5.58
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.23
LogP ≤ 55.58
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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Related Compounds

[cyclopentyl-[(Z)-hex-1-enyl]sulfanylmethylidene]-dimethylazanium tetrafluoroborate
CID 134919585
5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate
CID 134988991
Dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium
CID 71381288
1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium
CID 101217537

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate?
The IUPAC name of 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate (CID 134919589) is 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate.
What is the SMILES notation for 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate?
The canonical SMILES for 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate is CCCC/C=C\SC(CCCC)=[N+](C)C.F[B-](F)(F)F.
What is the InChIKey of 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate?
The InChIKey is SMSYJKVYJNNDQZ-BBJSDXRSSA-N. The full InChI is InChI=1S/C13H26NS.BF4/c1-5-7-9-10-12-15-13(14(3)4)11-8-6-2;2-1(3,4)5/h10,12H,5-9,11H2,1-4H3;/q+1;-1/b12-10-;.
What are the key properties of 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate?
1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate has a molecular weight of 315.23 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium tetrafluoroborate is sourced from PubChem (CID 134919589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).