N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine

C44H81N3 — CID 123163577

IUPACN-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NCCCCC1CN=CN1
InChIInChI=1S/C44H81N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43(46-40-36-35-39-44-41-45-42-47-44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42-44,46H,3-10,15-16,21-41H2,1-2H3,(H,45,47)
InChIKeyLAGOZEWSCSRRPR-UHFFFAOYSA-N
MW652.15 g/mol
LogP13.52
Rot. Bonds36

About N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine

N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine (PubChem CID 123163577) has the molecular formula C44H81N3 and a molecular weight of 652.15 g/mol. Its IUPAC name is N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine.

Molecular Properties

Compound NameN-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine
PubChem CID123163577
Molecular FormulaC44H81N3
Molecular Weight652.15 g/mol
Exact Mass651.64
IUPAC NameN-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NCCCCC1CN=CN1
InChIInChI=1S/C44H81N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43(46-40-36-35-39-44-41-45-42-47-44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42-44,46H,3-10,15-16,21-41H2,1-2H3,(H,45,47)
InChIKeyLAGOZEWSCSRRPR-UHFFFAOYSA-N
XLogP13.52
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.15
LogP ≤ 513.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine with MolForge

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Related Compounds

2-(8-Heptadecen-1-yl)-N-(2-(2-(8-heptadecen-1-yl)-4,5-dihydro-1H-imidazol-1-yl)ethyl)-4,5-dihydro-1H-imidazole-1-ethanamine
CID 107490
1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole
CID 66582392
Di-oleyl imidazoline
CID 129701665
2-(Octadec-9-EN-1-YL)-4,5-dihydro-1H-imidazole
CID 62631
1H-Imidazole, 4,5-dihydro-2-(9Z)-9-octadecenyl-
CID 6435905
Oleyl imidazoline
CID 6436530
4,5-Dihydro-2-(9-octadecenyl)-1H-imidazole
CID 6365709
2-(8-Heptadecenyl)-N-(2-(2-(8-heptadecenyl)-4,5-dihydro-1H-imidazol-1-yl)ethyl)-4,5-dihydro-1H-imidazole-1-ethylamine
CID 6437314
2-heptadec-8-enyl-4,5-dihydro-1H-imidazole
CID 88995
2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazole
CID 13117048
(E)-2-(4,5-dihydroimidazol-1-yl)nonadec-3-en-1-amine
CID 20288921
1-[(E)-heptadec-8-enyl]-4,5-dihydroimidazole
CID 20304101

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
The IUPAC name of N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine (CID 123163577) is N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine.
What is the SMILES notation for N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
The canonical SMILES for N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NCCCCC1CN=CN1.
What is the InChIKey of N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
The InChIKey is LAGOZEWSCSRRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43(46-40-36-35-39-44-41-45-42-47-44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42-44,46H,3-10,15-16,21-41H2,1-2H3,(H,45,47).
What are the key properties of N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine has a molecular weight of 652.15 g/mol, XLogP of 13.52, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydro-1H-imidazol-5-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine is sourced from PubChem (CID 123163577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).