1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide

C37H64I2N2 — CID 11007274

IUPAC1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide
SMILESCCCCCCCCCCCC[n+]1ccccc1CCCc1cccc[n+]1CCCCCCCCCCCC.[I-].[I-]
InChIInChI=1S/C37H64N2.2HI/c1-3-5-7-9-11-13-15-17-19-23-32-38-34-25-21-28-36(38)30-27-31-37-29-22-26-35-39(37)33-24-20-18-16-14-12-10-8-6-4-2;;/h21-22,25-26,28-29,34-35H,3-20,23-24,27,30-33H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyLBVNUFDLEYWARJ-UHFFFAOYSA-L
MW790.74 g/mol
LogP4.29
Rot. Bonds26

About 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide

1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide (PubChem CID 11007274) has the molecular formula C37H64I2N2 and a molecular weight of 790.74 g/mol. Its IUPAC name is 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide.

Molecular Properties

Compound Name1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide
PubChem CID11007274
Molecular FormulaC37H64I2N2
Molecular Weight790.74 g/mol
Exact Mass790.32
IUPAC Name1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide
SMILESCCCCCCCCCCCC[n+]1ccccc1CCCc1cccc[n+]1CCCCCCCCCCCC.[I-].[I-]
InChIInChI=1S/C37H64N2.2HI/c1-3-5-7-9-11-13-15-17-19-23-32-38-34-25-21-28-36(38)30-27-31-37-29-22-26-35-39(37)33-24-20-18-16-14-12-10-8-6-4-2;;/h21-22,25-26,28-29,34-35H,3-20,23-24,27,30-33H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyLBVNUFDLEYWARJ-UHFFFAOYSA-L
XLogP4.29
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.74
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 101475531
2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 102323866
2-butyl-1-dodecylpyridin-1-ium
CID 171570143
2-pentyl-1-[12-(2-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium
CID 24865578
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303
1-decyl-2-octylpyridin-1-ium chloride
CID 67784709
1-butyl-2-hexylpyridin-1-ium
CID 69233068
1-heptyl-2-propylpyridin-1-ium fluoride
CID 171570135
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-ethyl-1-hexylpyridin-1-ium fluoride
CID 171571226
1-butyl-2-propylpyridin-1-ium fluoride
CID 171569920
2-decyl-1-ethylpyridin-1-ium
CID 86100946

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide?
The IUPAC name of 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide (CID 11007274) is 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide.
What is the SMILES notation for 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide?
The canonical SMILES for 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide is CCCCCCCCCCCC[n+]1ccccc1CCCc1cccc[n+]1CCCCCCCCCCCC.[I-].[I-].
What is the InChIKey of 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide?
The InChIKey is LBVNUFDLEYWARJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H64N2.2HI/c1-3-5-7-9-11-13-15-17-19-23-32-38-34-25-21-28-36(38)30-27-31-37-29-22-26-35-39(37)33-24-20-18-16-14-12-10-8-6-4-2;;/h21-22,25-26,28-29,34-35H,3-20,23-24,27,30-33H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide?
1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide has a molecular weight of 790.74 g/mol, XLogP of 4.29, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide is sourced from PubChem (CID 11007274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).