1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium

C22H34N2S2+2 — CID 177413781

IUPAC1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium
SMILESc1cc[n+](CCCCCCSSCCCCCC[n+]2ccccc2)cc1
InChIInChI=1S/C22H34N2S2/c1(7-15-23-17-9-5-10-18-23)3-13-21-25-26-22-14-4-2-8-16-24-19-11-6-12-20-24/h5-6,9-12,17-20H,1-4,7-8,13-16,21-22H2/q+2
InChIKeyFFBXXLWWCVJAOU-UHFFFAOYSA-N
MW390.66 g/mol
LogP5.46
Rot. Bonds15

About 1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium

1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium (PubChem CID 177413781) has the molecular formula C22H34N2S2+2 and a molecular weight of 390.66 g/mol. Its IUPAC name is 1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium
PubChem CID177413781
Molecular FormulaC22H34N2S2+2
Molecular Weight390.66 g/mol
Exact Mass390.22
IUPAC Name1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium
SMILESc1cc[n+](CCCCCCSSCCCCCC[n+]2ccccc2)cc1
InChIInChI=1S/C22H34N2S2/c1(7-15-23-17-9-5-10-18-23)3-13-21-25-26-22-14-4-2-8-16-24-19-11-6-12-20-24/h5-6,9-12,17-20H,1-4,7-8,13-16,21-22H2/q+2
InChIKeyFFBXXLWWCVJAOU-UHFFFAOYSA-N
XLogP5.46
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium?
The IUPAC name of 1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium (CID 177413781) is 1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium.
What is the SMILES notation for 1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium?
The canonical SMILES for 1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium is c1cc[n+](CCCCCCSSCCCCCC[n+]2ccccc2)cc1.
What is the InChIKey of 1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium?
The InChIKey is FFBXXLWWCVJAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2S2/c1(7-15-23-17-9-5-10-18-23)3-13-21-25-26-22-14-4-2-8-16-24-19-11-6-12-20-24/h5-6,9-12,17-20H,1-4,7-8,13-16,21-22H2/q+2.
What are the key properties of 1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium?
1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium has a molecular weight of 390.66 g/mol, XLogP of 5.46, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium is sourced from PubChem (CID 177413781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).