6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine

C22H31N3 — CID 176533408

IUPAC6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine
SMILESCC/C=C\C=C(/C)C1=NC(C2=CCC(C(C)=C(C)C)C=C2)=NC(C)N1
InChIInChI=1S/C22H31N3/c1-7-8-9-10-16(4)21-23-18(6)24-22(25-21)20-13-11-19(12-14-20)17(5)15(2)3/h8-11,13-14,18-19H,7,12H2,1-6H3,(H,23,24,25)/b9-8-,16-10+
InChIKeyIFJZZEROEVRDAD-HUURBIDYSA-N
MW337.51 g/mol
LogP5.50
Rot. Bonds5

About 6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine

6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine (PubChem CID 176533408) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is 6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine
PubChem CID176533408
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC Name6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine
SMILESCC/C=C\C=C(/C)C1=NC(C2=CCC(C(C)=C(C)C)C=C2)=NC(C)N1
InChIInChI=1S/C22H31N3/c1-7-8-9-10-16(4)21-23-18(6)24-22(25-21)20-13-11-19(12-14-20)17(5)15(2)3/h8-11,13-14,18-19H,7,12H2,1-6H3,(H,23,24,25)/b9-8-,16-10+
InChIKeyIFJZZEROEVRDAD-HUURBIDYSA-N
XLogP5.50
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 134404815
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CID 143258576
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CID 145333323
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CID 166945503
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CID 167038349
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CID 170732032
CID 170732032

Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine (CID 176533408) is 6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine is CC/C=C\C=C(/C)C1=NC(C2=CCC(C(C)=C(C)C)C=C2)=NC(C)N1.
What is the InChIKey of 6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine?
The InChIKey is IFJZZEROEVRDAD-HUURBIDYSA-N. The full InChI is InChI=1S/C22H31N3/c1-7-8-9-10-16(4)21-23-18(6)24-22(25-21)20-13-11-19(12-14-20)17(5)15(2)3/h8-11,13-14,18-19H,7,12H2,1-6H3,(H,23,24,25)/b9-8-,16-10+.
What are the key properties of 6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine?
6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine has a molecular weight of 337.51 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,4Z)-hepta-2,4-dien-2-yl]-2-methyl-4-[4-(3-methylbut-2-en-2-yl)cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 176533408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).