N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine

C46H86N2 — CID 78109924

IUPACN-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NCCCCC1CCNCC1
InChIInChI=1S/C46H86N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46(48-42-36-35-37-45-40-43-47-44-41-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-48H,3-10,15-16,21-44H2,1-2H3
InChIKeyCJMBJZSBQFIODK-UHFFFAOYSA-N
MW667.21 g/mol
LogP14.52
Rot. Bonds36

About N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine

N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine (PubChem CID 78109924) has the molecular formula C46H86N2 and a molecular weight of 667.21 g/mol. Its IUPAC name is N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine.

Molecular Properties

Compound NameN-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
PubChem CID78109924
Molecular FormulaC46H86N2
Molecular Weight667.21 g/mol
Exact Mass666.68
IUPAC NameN-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NCCCCC1CCNCC1
InChIInChI=1S/C46H86N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46(48-42-36-35-37-45-40-43-47-44-41-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-48H,3-10,15-16,21-44H2,1-2H3
InChIKeyCJMBJZSBQFIODK-UHFFFAOYSA-N
XLogP14.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.21
LogP ≤ 514.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine?
The IUPAC name of N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine (CID 78109924) is N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine.
What is the SMILES notation for N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine?
The canonical SMILES for N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NCCCCC1CCNCC1.
What is the InChIKey of N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine?
The InChIKey is CJMBJZSBQFIODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46(48-42-36-35-37-45-40-43-47-44-41-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-48H,3-10,15-16,21-44H2,1-2H3.
What are the key properties of N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine?
N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine has a molecular weight of 667.21 g/mol, XLogP of 14.52, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine is sourced from PubChem (CID 78109924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).