6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide

C34H54I2N2O4 — CID 10795484

IUPAC6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide
SMILESCCCCCCCC[n+]1ccc(C(=O)OCCCCCCOC(=O)c2cc[n+](CCCCCCCC)cc2)cc1.[I-].[I-]
InChIInChI=1S/C34H54N2O4.2HI/c1-3-5-7-9-11-15-23-35-25-19-31(20-26-35)33(37)39-29-17-13-14-18-30-40-34(38)32-21-27-36(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
InChIKeyRVKCSHKGRHLWBZ-UHFFFAOYSA-L
MW808.62 g/mol
LogP1.56
Rot. Bonds23

About 6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide

6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide (PubChem CID 10795484) has the molecular formula C34H54I2N2O4 and a molecular weight of 808.62 g/mol. Its IUPAC name is 6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide.

Molecular Properties

Compound Name6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide
PubChem CID10795484
Molecular FormulaC34H54I2N2O4
Molecular Weight808.62 g/mol
Exact Mass808.22
IUPAC Name6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide
SMILESCCCCCCCC[n+]1ccc(C(=O)OCCCCCCOC(=O)c2cc[n+](CCCCCCCC)cc2)cc1.[I-].[I-]
InChIInChI=1S/C34H54N2O4.2HI/c1-3-5-7-9-11-15-23-35-25-19-31(20-26-35)33(37)39-29-17-13-14-18-30-40-34(38)32-21-27-36(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
InChIKeyRVKCSHKGRHLWBZ-UHFFFAOYSA-L
XLogP1.56
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.62
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide
CID 66861700
6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride
CID 87182946
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
hexyl benzoate
CID 23235
tetradecyl 4-aminobenzoate
CID 66970570
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
triacontyl 4-methylbenzoate
CID 151561667

Frequently Asked Questions

What is the IUPAC name of 6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide?
The IUPAC name of 6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide (CID 10795484) is 6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide.
What is the SMILES notation for 6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide?
The canonical SMILES for 6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide is CCCCCCCC[n+]1ccc(C(=O)OCCCCCCOC(=O)c2cc[n+](CCCCCCCC)cc2)cc1.[I-].[I-].
What is the InChIKey of 6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide?
The InChIKey is RVKCSHKGRHLWBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H54N2O4.2HI/c1-3-5-7-9-11-15-23-35-25-19-31(20-26-35)33(37)39-29-17-13-14-18-30-40-34(38)32-21-27-36(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 6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide?
6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide has a molecular weight of 808.62 g/mol, XLogP of 1.56, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide is sourced from PubChem (CID 10795484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).