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

C13H26NS+ — CID 101217537

IUPAC1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium
SMILESCCCC/C=C\SC(CCCC)=[N+](C)C
InChIInChI=1S/C13H26NS/c1-5-7-9-10-12-15-13(14(3)4)11-8-6-2/h10,12H,5-9,11H2,1-4H3/q+1/b12-10-
InChIKeyGOPGQYDQQOXESY-BENRWUELSA-N
MW228.42 g/mol
LogP4.28
Rot. Bonds7

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

1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium (PubChem CID 101217537) has the molecular formula C13H26NS+ and a molecular weight of 228.42 g/mol. Its IUPAC name is 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium.

Molecular Properties

Compound Name1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium
PubChem CID101217537
Molecular FormulaC13H26NS+
Molecular Weight228.42 g/mol
Exact Mass228.18
IUPAC Name1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium
SMILESCCCC/C=C\SC(CCCC)=[N+](C)C
InChIInChI=1S/C13H26NS/c1-5-7-9-10-12-15-13(14(3)4)11-8-6-2/h10,12H,5-9,11H2,1-4H3/q+1/b12-10-
InChIKeyGOPGQYDQQOXESY-BENRWUELSA-N
XLogP4.28
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium?
The IUPAC name of 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium (CID 101217537) is 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium.
What is the SMILES notation for 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium?
The canonical SMILES for 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium is CCCC/C=C\SC(CCCC)=[N+](C)C.
What is the InChIKey of 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium?
The InChIKey is GOPGQYDQQOXESY-BENRWUELSA-N. The full InChI is InChI=1S/C13H26NS/c1-5-7-9-10-12-15-13(14(3)4)11-8-6-2/h10,12H,5-9,11H2,1-4H3/q+1/b12-10-.
What are the key properties of 1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium?
1-[(Z)-hex-1-enyl]sulfanylpentylidene-dimethylazanium has a molecular weight of 228.42 g/mol, XLogP of 4.28, 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 is sourced from PubChem (CID 101217537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).