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

C11H20NS+ — CID 71381286

IUPAC1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium
SMILESC=CCCC(SCC=CC)=[N+](C)C
InChIInChI=1S/C11H20NS/c1-5-7-9-11(12(3)4)13-10-8-6-2/h5-6,8H,1,7,9-10H2,2-4H3/q+1
InChIKeyHXAXNALVQOZNTJ-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.93
Rot. Bonds5

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

1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium (PubChem CID 71381286) has the molecular formula C11H20NS+ and a molecular weight of 198.35 g/mol. Its IUPAC name is 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium.

Molecular Properties

Compound Name1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium
PubChem CID71381286
Molecular FormulaC11H20NS+
Molecular Weight198.35 g/mol
Exact Mass198.13
IUPAC Name1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium
SMILESC=CCCC(SCC=CC)=[N+](C)C
InChIInChI=1S/C11H20NS/c1-5-7-9-11(12(3)4)13-10-8-6-2/h5-6,8H,1,7,9-10H2,2-4H3/q+1
InChIKeyHXAXNALVQOZNTJ-UHFFFAOYSA-N
XLogP2.93
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.93
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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Related Compounds

CID 71381287
CID 71381287
CID 71381288
CID 71381288
CID 126621407
CID 126621407
CID 176089133
CID 176089133
CID 177748448
CID 177748448
CID 71381285
CID 71381285
CID 71381291
CID 71381291
CID 71381292
CID 71381292
CID 101217537
CID 101217537
CID 134988992
CID 134988992

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium?
The IUPAC name of 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium (CID 71381286) is 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium.
What is the SMILES notation for 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium?
The canonical SMILES for 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium is C=CCCC(SCC=CC)=[N+](C)C.
What is the InChIKey of 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium?
The InChIKey is HXAXNALVQOZNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NS/c1-5-7-9-11(12(3)4)13-10-8-6-2/h5-6,8H,1,7,9-10H2,2-4H3/q+1.
What are the key properties of 1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium?
1-but-2-enylsulfanylpent-4-enylidene(dimethyl)azanium has a molecular weight of 198.35 g/mol, XLogP of 2.93, 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 is sourced from PubChem (CID 71381286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).