5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid

C32H52N2O8 — CID 20554664

IUPAC5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid
SMILESCCCCCCCCCCCCOC(=O)c1nc(C(=O)O)c(C(=O)O)nc1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H52N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-41-31(39)27-28(34-26(30(37)38)25(33-27)29(35)36)32(40)42-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyOZHUUFXQAHFQDV-UHFFFAOYSA-N
MW592.77 g/mol
LogP8.03
Rot. Bonds26

About 5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid

5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid (PubChem CID 20554664) has the molecular formula C32H52N2O8 and a molecular weight of 592.77 g/mol. Its IUPAC name is 5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid
PubChem CID20554664
Molecular FormulaC32H52N2O8
Molecular Weight592.77 g/mol
Exact Mass592.37
IUPAC Name5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid
SMILESCCCCCCCCCCCCOC(=O)c1nc(C(=O)O)c(C(=O)O)nc1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H52N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-41-31(39)27-28(34-26(30(37)38)25(33-27)29(35)36)32(40)42-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyOZHUUFXQAHFQDV-UHFFFAOYSA-N
XLogP8.03
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

copper;6-pentoxycarbonyltriazine-4,5-dicarboxylic acid
CID 175063962
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 91732266
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-hexoxycarbonyl-3-methoxypyridine-2-carboxylic acid
CID 139664804

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid?
The IUPAC name of 5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid (CID 20554664) is 5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid.
What is the SMILES notation for 5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid?
The canonical SMILES for 5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid is CCCCCCCCCCCCOC(=O)c1nc(C(=O)O)c(C(=O)O)nc1C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid?
The InChIKey is OZHUUFXQAHFQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-41-31(39)27-28(34-26(30(37)38)25(33-27)29(35)36)32(40)42-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid?
5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid has a molecular weight of 592.77 g/mol, XLogP of 8.03, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid is sourced from PubChem (CID 20554664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).