2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine

C41H77NO — CID 76549512

IUPAC2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OCCN(C)C
InChIInChI=1S/C41H77NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(43-40-39-42(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3
InChIKeyWNBJFUCGBGHGCF-UHFFFAOYSA-N
MW600.07 g/mol
LogP13.34
Rot. Bonds34

About 2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine

2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine (PubChem CID 76549512) has the molecular formula C41H77NO and a molecular weight of 600.07 g/mol. Its IUPAC name is 2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine
PubChem CID76549512
Molecular FormulaC41H77NO
Molecular Weight600.07 g/mol
Exact Mass599.60
IUPAC Name2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OCCN(C)C
InChIInChI=1S/C41H77NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(43-40-39-42(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3
InChIKeyWNBJFUCGBGHGCF-UHFFFAOYSA-N
XLogP13.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.07
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine?
The IUPAC name of 2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine (CID 76549512) is 2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine?
The canonical SMILES for 2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OCCN(C)C.
What is the InChIKey of 2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine?
The InChIKey is WNBJFUCGBGHGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H77NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(43-40-39-42(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3.
What are the key properties of 2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine?
2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine has a molecular weight of 600.07 g/mol, XLogP of 13.34, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptatriaconta-6,9,28,31-tetraen-19-yloxy-N,N-dimethylethanamine is sourced from PubChem (CID 76549512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).