4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole

C41H73N3 — CID 130350688

IUPAC4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)n1cc(CC)nn1
InChIInChI=1S/C41H73N3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(44-39-40(6-3)42-43-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,39,41H,4-12,17-18,23-38H2,1-3H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyUYKOWWSERWQMKK-KWXKLSQISA-N
MW608.06 g/mol
LogP13.79
Rot. Bonds32

About 4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole

4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole (PubChem CID 130350688) has the molecular formula C41H73N3 and a molecular weight of 608.06 g/mol. Its IUPAC name is 4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole.

Molecular Properties

Compound Name4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole
PubChem CID130350688
Molecular FormulaC41H73N3
Molecular Weight608.06 g/mol
Exact Mass607.58
IUPAC Name4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)n1cc(CC)nn1
InChIInChI=1S/C41H73N3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(44-39-40(6-3)42-43-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,39,41H,4-12,17-18,23-38H2,1-3H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyUYKOWWSERWQMKK-KWXKLSQISA-N
XLogP13.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.06
LogP ≤ 513.79
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 4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole with MolForge

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Related Compounds

2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine
CID 58069831
2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine
CID 138698762
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
19-propyltritriaconta-6,9,24-triene
CID 54372361
(9Z,12Z)-octadeca-9,12-dien-4-amine
CID 140562602
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011
heptadeca-5,8,11-triene
CID 54101473
(5E,8E)-tetradeca-5,8-diene
CID 13430684
(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
CID 87170077
(25Z)-N,N-dimethylhentriaconta-22,25-dien-10-amine
CID 175715549

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole?
The IUPAC name of 4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole (CID 130350688) is 4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole.
What is the SMILES notation for 4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole?
The canonical SMILES for 4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)n1cc(CC)nn1.
What is the InChIKey of 4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole?
The InChIKey is UYKOWWSERWQMKK-KWXKLSQISA-N. The full InChI is InChI=1S/C41H73N3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(44-39-40(6-3)42-43-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,39,41H,4-12,17-18,23-38H2,1-3H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole?
4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole has a molecular weight of 608.06 g/mol, XLogP of 13.79, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole is sourced from PubChem (CID 130350688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).