4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium

C20H38S2+2 — CID 168783148

IUPAC4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium
SMILESC[S+]1CCC(C)(C/C=C\CCCC2(C)CC[S+](C)CC2)CC1
InChIInChI=1S/C20H38S2/c1-19(11-15-21(3)16-12-19)9-7-5-6-8-10-20(2)13-17-22(4)18-14-20/h5,7H,6,8-18H2,1-4H3/q+2/b7-5-
InChIKeyVEGGBRLQFXWVFG-ALCCZGGFSA-N
MW342.66 g/mol
LogP5.20
Rot. Bonds6

About 4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium

4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium (PubChem CID 168783148) has the molecular formula C20H38S2+2 and a molecular weight of 342.66 g/mol. Its IUPAC name is 4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium.

Molecular Properties

Compound Name4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium
PubChem CID168783148
Molecular FormulaC20H38S2+2
Molecular Weight342.66 g/mol
Exact Mass342.24
IUPAC Name4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium
SMILESC[S+]1CCC(C)(C/C=C\CCCC2(C)CC[S+](C)CC2)CC1
InChIInChI=1S/C20H38S2/c1-19(11-15-21(3)16-12-19)9-7-5-6-8-10-20(2)13-17-22(4)18-14-20/h5,7H,6,8-18H2,1-4H3/q+2/b7-5-
InChIKeyVEGGBRLQFXWVFG-ALCCZGGFSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.66
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium?
The IUPAC name of 4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium (CID 168783148) is 4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium.
What is the SMILES notation for 4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium?
The canonical SMILES for 4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium is C[S+]1CCC(C)(C/C=C\CCCC2(C)CC[S+](C)CC2)CC1.
What is the InChIKey of 4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium?
The InChIKey is VEGGBRLQFXWVFG-ALCCZGGFSA-N. The full InChI is InChI=1S/C20H38S2/c1-19(11-15-21(3)16-12-19)9-7-5-6-8-10-20(2)13-17-22(4)18-14-20/h5,7H,6,8-18H2,1-4H3/q+2/b7-5-.
What are the key properties of 4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium?
4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium has a molecular weight of 342.66 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium is sourced from PubChem (CID 168783148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).