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

C42H77N5 — CID 138698762

IUPAC2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)n1cc(CNN(C)C)nn1
InChIInChI=1S/C42H77N5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(47-40-41(44-45-47)39-43-46(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40,42-43H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyAQDUHWXTWQMWCY-KWXKLSQISA-N
MW652.11 g/mol
LogP12.79
Rot. Bonds34

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

2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine (PubChem CID 138698762) has the molecular formula C42H77N5 and a molecular weight of 652.11 g/mol. Its IUPAC name is 2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine.

Molecular Properties

Compound Name2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine
PubChem CID138698762
Molecular FormulaC42H77N5
Molecular Weight652.11 g/mol
Exact Mass651.62
IUPAC Name2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)n1cc(CNN(C)C)nn1
InChIInChI=1S/C42H77N5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(47-40-41(44-45-47)39-43-46(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40,42-43H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyAQDUHWXTWQMWCY-KWXKLSQISA-N
XLogP12.79
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.11
LogP ≤ 512.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine 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]-N,N-dimethylethanamine
CID 58069831
(25Z)-N,N-dimethylhentriaconta-22,25-dien-10-amine
CID 175715549
(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
CID 87170077
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(20Z,23Z)-N-ethyl-N-methylnonacosa-20,23-dien-10-amine
CID 56944347
(12Z,15Z)-N,N-dimethylhenicosa-12,15-dien-4-amine
CID 56944147
(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine
CID 175125330
(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 134205277
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799

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]methyl]-1,1-dimethylhydrazine?
The IUPAC name of 2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine (CID 138698762) is 2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine.
What is the SMILES notation for 2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine?
The canonical SMILES for 2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)n1cc(CNN(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]methyl]-1,1-dimethylhydrazine?
The InChIKey is AQDUHWXTWQMWCY-KWXKLSQISA-N. The full InChI is InChI=1S/C42H77N5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(47-40-41(44-45-47)39-43-46(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40,42-43H,5-12,17-18,23-39H2,1-4H3/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]methyl]-1,1-dimethylhydrazine?
2-[[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]methyl]-1,1-dimethylhydrazine has a molecular weight of 652.11 g/mol, XLogP of 12.79, 34 rotatable bonds, 1 hydrogen bond donors, and 5 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]methyl]-1,1-dimethylhydrazine is sourced from PubChem (CID 138698762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).