1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide

C11H20BrNS — CID 71381285

IUPAC1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide
SMILESC=CCCC(SCC=CC)=[N+](C)C.[Br-]
InChIInChI=1S/C11H20NS.BrH/c1-5-7-9-11(12(3)4)13-10-8-6-2;/h5-6,8H,1,7,9-10H2,2-4H3;1H/q+1;/p-1
InChIKeyMRMULGNDAAEGFP-UHFFFAOYSA-M
MW278.26 g/mol
LogP-0.06
Rot. Bonds5

About 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide

1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide (PubChem CID 71381285) has the molecular formula C11H20BrNS and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide.

Molecular Properties

Compound Name1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide
PubChem CID71381285
Molecular FormulaC11H20BrNS
Molecular Weight278.26 g/mol
Exact Mass277.05
IUPAC Name1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide
SMILESC=CCCC(SCC=CC)=[N+](C)C.[Br-]
InChIInChI=1S/C11H20NS.BrH/c1-5-7-9-11(12(3)4)13-10-8-6-2;/h5-6,8H,1,7,9-10H2,2-4H3;1H/q+1;/p-1
InChIKeyMRMULGNDAAEGFP-UHFFFAOYSA-M
XLogP-0.06
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide?
The IUPAC name of 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide (CID 71381285) is 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide.
What is the SMILES notation for 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide?
The canonical SMILES for 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide is C=CCCC(SCC=CC)=[N+](C)C.[Br-].
What is the InChIKey of 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide?
The InChIKey is MRMULGNDAAEGFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20NS.BrH/c1-5-7-9-11(12(3)4)13-10-8-6-2;/h5-6,8H,1,7,9-10H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide?
1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide has a molecular weight of 278.26 g/mol, XLogP of -0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium bromide is sourced from PubChem (CID 71381285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).