1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide

C36H54I2N2O4 — CID 11679470

IUPAC1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide
SMILESCCCCCCCC[n+]1ccc(CC(=O)C(=O)CCCCC(=O)C(=O)Cc2cc[n+](CCCCCCCC)cc2)cc1.[I-].[I-]
InChIInChI=1S/C36H54N2O4.2HI/c1-3-5-7-9-11-15-23-37-25-19-31(20-26-37)29-35(41)33(39)17-13-14-18-34(40)36(42)30-32-21-27-38(28-22-32)24-16-12-10-8-6-4-2;;/h19-22,25-28H,3-18,23-24,29-30H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyXELFRYWZTIWERX-UHFFFAOYSA-L
MW832.65 g/mol
LogP0.61
Rot. Bonds25

About 1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide

1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide (PubChem CID 11679470) has the molecular formula C36H54I2N2O4 and a molecular weight of 832.65 g/mol. Its IUPAC name is 1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide.

Molecular Properties

Compound Name1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide
PubChem CID11679470
Molecular FormulaC36H54I2N2O4
Molecular Weight832.65 g/mol
Exact Mass832.22
IUPAC Name1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide
SMILESCCCCCCCC[n+]1ccc(CC(=O)C(=O)CCCCC(=O)C(=O)Cc2cc[n+](CCCCCCCC)cc2)cc1.[I-].[I-]
InChIInChI=1S/C36H54N2O4.2HI/c1-3-5-7-9-11-15-23-37-25-19-31(20-26-37)29-35(41)33(39)17-13-14-18-34(40)36(42)30-32-21-27-38(28-22-32)24-16-12-10-8-6-4-2;;/h19-22,25-28H,3-18,23-24,29-30H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyXELFRYWZTIWERX-UHFFFAOYSA-L
XLogP0.61
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500832.65
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one
CID 157248599
4-butyl-1-undecylpyridin-1-ium acetate
CID 171570834
4-ethyl-1-hexylpyridin-1-ium;methanesulfonate
CID 171571133
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-hexadecyl-4-propylpyridin-1-ium
CID 69389334
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055

Frequently Asked Questions

What is the IUPAC name of 1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide?
The IUPAC name of 1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide (CID 11679470) is 1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide.
What is the SMILES notation for 1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide?
The canonical SMILES for 1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide is CCCCCCCC[n+]1ccc(CC(=O)C(=O)CCCCC(=O)C(=O)Cc2cc[n+](CCCCCCCC)cc2)cc1.[I-].[I-].
What is the InChIKey of 1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide?
The InChIKey is XELFRYWZTIWERX-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H54N2O4.2HI/c1-3-5-7-9-11-15-23-37-25-19-31(20-26-37)29-35(41)33(39)17-13-14-18-34(40)36(42)30-32-21-27-38(28-22-32)24-16-12-10-8-6-4-2;;/h19-22,25-28H,3-18,23-24,29-30H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide?
1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide has a molecular weight of 832.65 g/mol, XLogP of 0.61, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide is sourced from PubChem (CID 11679470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).