2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide

C53H99N3O4 — CID 46200144

IUPAC2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide
SMILESCCCCCCCCCCC(CCCCCCCC)COCCCNC(=O)c1cccc(C(=O)NCCCOCC(CCCCCCCC)CCCCCCCCCC)n1
InChIInChI=1S/C53H99N3O4/c1-5-9-13-17-21-23-27-31-38-48(36-29-25-19-15-11-7-3)46-59-44-34-42-54-52(57)50-40-33-41-51(56-50)53(58)55-43-35-45-60-47-49(37-30-26-20-16-12-8-4)39-32-28-24-22-18-14-10-6-2/h33,40-41,48-49H,5-32,34-39,42-47H2,1-4H3,(H,54,57)(H,55,58)
InChIKeyKLUTVFFMJCJXCV-UHFFFAOYSA-N
MW842.39 g/mol
LogP15.15
Rot. Bonds46

About 2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide

2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide (PubChem CID 46200144) has the molecular formula C53H99N3O4 and a molecular weight of 842.39 g/mol. Its IUPAC name is 2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide
PubChem CID46200144
Molecular FormulaC53H99N3O4
Molecular Weight842.39 g/mol
Exact Mass841.76
IUPAC Name2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide
SMILESCCCCCCCCCCC(CCCCCCCC)COCCCNC(=O)c1cccc(C(=O)NCCCOCC(CCCCCCCC)CCCCCCCCCC)n1
InChIInChI=1S/C53H99N3O4/c1-5-9-13-17-21-23-27-31-38-48(36-29-25-19-15-11-7-3)46-59-44-34-42-54-52(57)50-40-33-41-51(56-50)53(58)55-43-35-45-60-47-49(37-30-26-20-16-12-8-4)39-32-28-24-22-18-14-10-6-2/h33,40-41,48-49H,5-32,34-39,42-47H2,1-4H3,(H,54,57)(H,55,58)
InChIKeyKLUTVFFMJCJXCV-UHFFFAOYSA-N
XLogP15.15
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.39
LogP ≤ 515.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide with MolForge

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Related Compounds

2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide
CID 59523006
2-N,6-N-didecylpyridine-2,6-dicarboxamide
CID 4564479
2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841536
2-N,6-N-bis(2-ethylhexyl)pyridine-2,6-dicarboxamide
CID 5210058
2-N-pentyl-6-N,6-N-dipropylpyridine-2,6-dicarboxamide
CID 109099433
6-fluoro-N-pentylpyridine-2-carboxamide
CID 115496637
2-N,4-N,6-N-tris[3-[4-[4-[4-(2-octyldodecoxy)butoxy]butoxy]butoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841555
6-N-cyclopentyl-2-N-(3-methoxypropyl)pyridine-2,6-dicarboxamide
CID 109094939
6-N-(3-butan-2-yloxypropyl)-2-N-(3-hydroxypropyl)pyridine-2,6-dicarboxamide
CID 142043508
1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
CID 3671941
3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid
CID 59731212
7-(nonoxymethyl)pentadecane
CID 86224814

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide?
The IUPAC name of 2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide (CID 46200144) is 2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide is CCCCCCCCCCC(CCCCCCCC)COCCCNC(=O)c1cccc(C(=O)NCCCOCC(CCCCCCCC)CCCCCCCCCC)n1.
What is the InChIKey of 2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide?
The InChIKey is KLUTVFFMJCJXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H99N3O4/c1-5-9-13-17-21-23-27-31-38-48(36-29-25-19-15-11-7-3)46-59-44-34-42-54-52(57)50-40-33-41-51(56-50)53(58)55-43-35-45-60-47-49(37-30-26-20-16-12-8-4)39-32-28-24-22-18-14-10-6-2/h33,40-41,48-49H,5-32,34-39,42-47H2,1-4H3,(H,54,57)(H,55,58).
What are the key properties of 2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide?
2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide has a molecular weight of 842.39 g/mol, XLogP of 15.15, 46 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 46200144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).