heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate

C44H81NO2 — CID 76686240

IUPACheptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)OC(=O)C1CCN(C)CC1
InChIInChI=1S/C44H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(47-44(46)42-38-40-45(3)41-39-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,42-43H,4-11,13,15-17,22-41H2,1-3H3
InChIKeyKITCAAHTBBYOAZ-UHFFFAOYSA-N
MW656.14 g/mol
LogP13.87
Rot. Bonds33

About heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate

heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate (PubChem CID 76686240) has the molecular formula C44H81NO2 and a molecular weight of 656.14 g/mol. Its IUPAC name is heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameheptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate
PubChem CID76686240
Molecular FormulaC44H81NO2
Molecular Weight656.14 g/mol
Exact Mass655.63
IUPAC Nameheptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)OC(=O)C1CCN(C)CC1
InChIInChI=1S/C44H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(47-44(46)42-38-40-45(3)41-39-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,42-43H,4-11,13,15-17,22-41H2,1-3H3
InChIKeyKITCAAHTBBYOAZ-UHFFFAOYSA-N
XLogP13.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 513.87
H-Bond Donors ≤ 50
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 heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate with MolForge

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Related Compounds

Dlin-mc3-dma
CID 49785164
D-Lin-MC3-DMA (MC3)
CID 75293262
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
1,3-Bis(octadec-9-enoxy)propan-2-yl 4-piperidin-1-ylbutanoate
CID 53843721
2,3-Bis(octadec-9-enoxy)propyl 4-piperidin-1-ylbutanoate
CID 53873197
[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 54670636
[(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate
CID 54670825
[(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 54674471
[(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate
CID 54675097
[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate
CID 56652030
(20Z 23Z)-nonacosa-20,23-dien-10-yl 4-(dimethylamino)butanoate
CID 56968492
[(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate
CID 56968493

Frequently Asked Questions

What is the IUPAC name of heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate?
The IUPAC name of heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate (CID 76686240) is heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)OC(=O)C1CCN(C)CC1.
What is the InChIKey of heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate?
The InChIKey is KITCAAHTBBYOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(47-44(46)42-38-40-45(3)41-39-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,42-43H,4-11,13,15-17,22-41H2,1-3H3.
What are the key properties of heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate?
heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate has a molecular weight of 656.14 g/mol, XLogP of 13.87, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriaconta-6,9,28-trien-19-yl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 76686240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).