3,4,5,6-tetraoctadecyl-3,4-dihydropyridine

C77H151N — CID 91805718

IUPAC3,4,5,6-tetraoctadecyl-3,4-dihydropyridine
SMILESCCCCCCCCCCCCCCCCCCC1=C(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCC)C=N1
InChIInChI=1S/C77H151N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-74-73-78-77(72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)76(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)75(74)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h73-75H,5-72H2,1-4H3
InChIKeyKKCOVMJKZQIOBB-UHFFFAOYSA-N
MW1091.06 g/mol
LogP29.16
Rot. Bonds68

About 3,4,5,6-tetraoctadecyl-3,4-dihydropyridine

3,4,5,6-tetraoctadecyl-3,4-dihydropyridine (PubChem CID 91805718) has the molecular formula C77H151N and a molecular weight of 1091.06 g/mol. Its IUPAC name is 3,4,5,6-tetraoctadecyl-3,4-dihydropyridine.

Molecular Properties

Compound Name3,4,5,6-tetraoctadecyl-3,4-dihydropyridine
PubChem CID91805718
Molecular FormulaC77H151N
Molecular Weight1091.06 g/mol
Exact Mass1090.18
IUPAC Name3,4,5,6-tetraoctadecyl-3,4-dihydropyridine
SMILESCCCCCCCCCCCCCCCCCCC1=C(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCC)C=N1
InChIInChI=1S/C77H151N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-74-73-78-77(72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)76(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)75(74)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h73-75H,5-72H2,1-4H3
InChIKeyKKCOVMJKZQIOBB-UHFFFAOYSA-N
XLogP29.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds68
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.06
LogP ≤ 529.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4,5,6-tetraoctadecyl-3,4-dihydropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-Dimethyl-6-octyl-3,4-dihydropyridine
CID 54387990
3-Butyl-5,6-ditert-butyl-3,4-dihydropyridine
CID 59105252
5-ethyl-4,5,6,7-tetrahydro-3H-indole
CID 68040987
5-methyl-4,5,6,7-tetrahydro-3H-indole
CID 70571864
5-methyl-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine
CID 89185960
4-Methyl-3,4,5,6,7,8-hexahydroquinoline
CID 89313200
4-ethyl-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine
CID 89509274
(2Z)-4-methyl-2-(2-propylcyclohexylidene)-4,5-dihydro-3H-pyridine
CID 91043053
3-Ethyl-4,5-dimethyl-6-(3-methylbutyl)-3,4-dihydropyridine
CID 123463848
N-(9-butan-2-ylidene-2,4-dimethyltetradecan-5-yl)-1-(2-ethylcyclopropyl)methanimine
CID 123754500
2-butan-2-yl-3,4,6,7-tetramethyl-4,5,6,7,8,9-hexahydro-3H-cyclohepta[b]pyridine
CID 123916826
1-(3,4,5,6,7,8-hexahydroquinolin-8-yl)-N-methylmethanimine
CID 134463819

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetraoctadecyl-3,4-dihydropyridine?
The IUPAC name of 3,4,5,6-tetraoctadecyl-3,4-dihydropyridine (CID 91805718) is 3,4,5,6-tetraoctadecyl-3,4-dihydropyridine.
What is the SMILES notation for 3,4,5,6-tetraoctadecyl-3,4-dihydropyridine?
The canonical SMILES for 3,4,5,6-tetraoctadecyl-3,4-dihydropyridine is CCCCCCCCCCCCCCCCCCC1=C(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCC)C=N1.
What is the InChIKey of 3,4,5,6-tetraoctadecyl-3,4-dihydropyridine?
The InChIKey is KKCOVMJKZQIOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H151N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-74-73-78-77(72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)76(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)75(74)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h73-75H,5-72H2,1-4H3.
What are the key properties of 3,4,5,6-tetraoctadecyl-3,4-dihydropyridine?
3,4,5,6-tetraoctadecyl-3,4-dihydropyridine has a molecular weight of 1091.06 g/mol, XLogP of 29.16, 68 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetraoctadecyl-3,4-dihydropyridine is sourced from PubChem (CID 91805718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).