2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine

C43H78N4 — CID 58069831

IUPAC2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)n1cc(CCN(C)C)nn1
InChIInChI=1S/C43H78N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47-41-42(44-45-47)39-40-46(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41,43H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyUJQLNBJGUOESFV-KWXKLSQISA-N
MW651.12 g/mol
LogP13.33
Rot. Bonds34

About 2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine

2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine (PubChem CID 58069831) has the molecular formula C43H78N4 and a molecular weight of 651.12 g/mol. Its IUPAC name is 2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine
PubChem CID58069831
Molecular FormulaC43H78N4
Molecular Weight651.12 g/mol
Exact Mass650.62
IUPAC Name2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)n1cc(CCN(C)C)nn1
InChIInChI=1S/C43H78N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47-41-42(44-45-47)39-40-46(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41,43H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyUJQLNBJGUOESFV-KWXKLSQISA-N
XLogP13.33
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.12
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole
CID 130350688
2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine
CID 138698762
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine
CID 138486929
N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
CID 76686112
(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine
CID 175125330
(25Z)-N,N-dimethylhentriaconta-22,25-dien-10-amine
CID 175715549
(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
CID 87170077
(20Z,23Z)-10-[2-(dimethylamino)ethyl]nonacosa-20,23-dienal
CID 146462803
N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine
CID 54674315
(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 134205277
(Z)-N,N-dimethylhenicos-12-en-1-amine
CID 173308130

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine (CID 58069831) is 2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)n1cc(CCN(C)C)nn1.
What is the InChIKey of 2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine?
The InChIKey is UJQLNBJGUOESFV-KWXKLSQISA-N. The full InChI is InChI=1S/C43H78N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47-41-42(44-45-47)39-40-46(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41,43H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine?
2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine has a molecular weight of 651.12 g/mol, XLogP of 13.33, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 58069831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).