1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium

C32H48N3+3 — CID 102431156

IUPAC1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCC[n+]3ccccc3)cc2)cc1
InChIInChI=1S/C32H48N3/c1-2-3-13-22-34-27-18-31(19-28-34)32-20-29-35(30-21-32)26-15-11-9-7-5-4-6-8-10-14-23-33-24-16-12-17-25-33/h12,16-21,24-25,27-30H,2-11,13-15,22-23,26H2,1H3/q+3
InChIKeyGDBIDPYMTFJBQE-UHFFFAOYSA-N
MW474.76 g/mol
LogP7.01
Rot. Bonds18

About 1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium

1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 102431156) has the molecular formula C32H48N3+3 and a molecular weight of 474.76 g/mol. Its IUPAC name is 1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID102431156
Molecular FormulaC32H48N3+3
Molecular Weight474.76 g/mol
Exact Mass474.38
IUPAC Name1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCC[n+]3ccccc3)cc2)cc1
InChIInChI=1S/C32H48N3/c1-2-3-13-22-34-27-18-31(19-28-34)32-20-29-35(30-21-32)26-15-11-9-7-5-4-6-8-10-14-23-33-24-16-12-17-25-33/h12,16-21,24-25,27-30H,2-11,13-15,22-23,26H2,1H3/q+3
InChIKeyGDBIDPYMTFJBQE-UHFFFAOYSA-N
XLogP7.01
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.76
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium with MolForge

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Related Compounds

1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
disodium;1-hexadecylpyridin-1-ium
CID 67644127
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 102431156) is 1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium is CCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCC[n+]3ccccc3)cc2)cc1.
What is the InChIKey of 1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is GDBIDPYMTFJBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N3/c1-2-3-13-22-34-27-18-31(19-28-34)32-20-29-35(30-21-32)26-15-11-9-7-5-4-6-8-10-14-23-33-24-16-12-17-25-33/h12,16-21,24-25,27-30H,2-11,13-15,22-23,26H2,1H3/q+3.
What are the key properties of 1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium?
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 474.76 g/mol, XLogP of 7.01, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 102431156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).