bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate

C36H44N6O7 — CID 16721171

IUPACbis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate
SMILESCCCCN(CCOC(=O)c1cccnc1)C(=O)c1cccnc1.CCCCN(CCOC(=O)c1cccnc1)C(=O)c1cccnc1.O
InChIInChI=1S/2C18H21N3O3.H2O/c2*1-2-3-10-21(17(22)15-6-4-8-19-13-15)11-12-24-18(23)16-7-5-9-20-14-16;/h2*4-9,13-14H,2-3,10-12H2,1H3;1H2
InChIKeyONGJMUMNHRVISS-UHFFFAOYSA-N
MW672.78 g/mol
LogP4.33
Rot. Bonds16

About bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate

bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate (PubChem CID 16721171) has the molecular formula C36H44N6O7 and a molecular weight of 672.78 g/mol. Its IUPAC name is bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate.

Molecular Properties

Compound Namebis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate
PubChem CID16721171
Molecular FormulaC36H44N6O7
Molecular Weight672.78 g/mol
Exact Mass672.33
IUPAC Namebis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate
SMILESCCCCN(CCOC(=O)c1cccnc1)C(=O)c1cccnc1.CCCCN(CCOC(=O)c1cccnc1)C(=O)c1cccnc1.O
InChIInChI=1S/2C18H21N3O3.H2O/c2*1-2-3-10-21(17(22)15-6-4-8-19-13-15)11-12-24-18(23)16-7-5-9-20-14-16;/h2*4-9,13-14H,2-3,10-12H2,1H3;1H2
InChIKeyONGJMUMNHRVISS-UHFFFAOYSA-N
XLogP4.33
TPSA176.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.78
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate?
The IUPAC name of bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate (CID 16721171) is bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate.
What is the SMILES notation for bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate?
The canonical SMILES for bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate is CCCCN(CCOC(=O)c1cccnc1)C(=O)c1cccnc1.CCCCN(CCOC(=O)c1cccnc1)C(=O)c1cccnc1.O.
What is the InChIKey of bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate?
The InChIKey is ONGJMUMNHRVISS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21N3O3.H2O/c2*1-2-3-10-21(17(22)15-6-4-8-19-13-15)11-12-24-18(23)16-7-5-9-20-14-16;/h2*4-9,13-14H,2-3,10-12H2,1H3;1H2.
What are the key properties of bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate?
bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate has a molecular weight of 672.78 g/mol, XLogP of 4.33, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate);hydrate is sourced from PubChem (CID 16721171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).