2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate

C28H31N3O6 — CID 3588

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IUPAC2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
SMILESCCCCCCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3
InChIKeyGUIBJJJLGSYNKE-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.70
Rot. Bonds14

About 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate

2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate (PubChem CID 3588) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
PubChem CID3588
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
SMILESCCCCCCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3
InChIKeyGUIBJJJLGSYNKE-UHFFFAOYSA-N
XLogP4.70
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
CID 3069675
heptyl pyridine-3-carboxylate
CID 531638
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
dodecanoyl pyridine-3-carboxylate
CID 23450156
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
CID 102008253
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
1-pyridin-3-ylundecan-1-one
CID 19756112
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
2-oxopropyl pyridine-3-carboxylate
CID 69192363
bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate
CID 139885270
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate?
The IUPAC name of 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate (CID 3588) is 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate.
What is the SMILES notation for 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate?
The canonical SMILES for 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate is CCCCCCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1.
What is the InChIKey of 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate?
The InChIKey is GUIBJJJLGSYNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3.
What are the key properties of 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate?
2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 4.70, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate is sourced from PubChem (CID 3588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).