4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium

C26H36N4S+2 — CID 85367987

IUPAC4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium
SMILESc1c[n+](C2CCC3SC2CCC3[n+]2ccc(N3CCCC3)cc2)ccc1N1CCCC1
InChIInChI=1S/C26H36N4S/c1-2-14-27(13-1)21-9-17-29(18-10-21)23-5-7-26-24(6-8-25(23)31-26)30-19-11-22(12-20-30)28-15-3-4-16-28/h9-12,17-20,23-26H,1-8,13-16H2/q+2
InChIKeyILVYCAWEVHFGCP-UHFFFAOYSA-N
MW436.67 g/mol
LogP4.30
Rot. Bonds4

About 4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium

4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium (PubChem CID 85367987) has the molecular formula C26H36N4S+2 and a molecular weight of 436.67 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium
PubChem CID85367987
Molecular FormulaC26H36N4S+2
Molecular Weight436.67 g/mol
Exact Mass436.26
IUPAC Name4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium
SMILESc1c[n+](C2CCC3SC2CCC3[n+]2ccc(N3CCCC3)cc2)ccc1N1CCCC1
InChIInChI=1S/C26H36N4S/c1-2-14-27(13-1)21-9-17-29(18-10-21)23-5-7-26-24(6-8-25(23)31-26)30-19-11-22(12-20-30)28-15-3-4-16-28/h9-12,17-20,23-26H,1-8,13-16H2/q+2
InChIKeyILVYCAWEVHFGCP-UHFFFAOYSA-N
XLogP4.30
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.67
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium?
The IUPAC name of 4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium (CID 85367987) is 4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium.
What is the SMILES notation for 4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium?
The canonical SMILES for 4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium is c1c[n+](C2CCC3SC2CCC3[n+]2ccc(N3CCCC3)cc2)ccc1N1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium?
The InChIKey is ILVYCAWEVHFGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4S/c1-2-14-27(13-1)21-9-17-29(18-10-21)23-5-7-26-24(6-8-25(23)31-26)30-19-11-22(12-20-30)28-15-3-4-16-28/h9-12,17-20,23-26H,1-8,13-16H2/q+2.
What are the key properties of 4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium?
4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium has a molecular weight of 436.67 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-1-[6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium is sourced from PubChem (CID 85367987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).