2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine

C20H23N3 — CID 131969772

IUPAC2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine
SMILESC=C=C/C=C(\C=C/C)c1nc(C)nc(C(/C=C\C=C)=C/CC)n1
InChIInChI=1S/C20H23N3/c1-6-10-14-17(12-8-3)19-21-16(5)22-20(23-19)18(13-9-4)15-11-7-2/h6,9-15H,1-2,8H2,3-5H3/b13-9-,14-10-,17-12+,18-15+
InChIKeyWIUSSROLOCIBFI-ZQUGDGRSSA-N
MW305.43 g/mol
LogP5.02
Rot. Bonds7

About 2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine

2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine (PubChem CID 131969772) has the molecular formula C20H23N3 and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine
PubChem CID131969772
Molecular FormulaC20H23N3
Molecular Weight305.43 g/mol
Exact Mass305.19
IUPAC Name2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine
SMILESC=C=C/C=C(\C=C/C)c1nc(C)nc(C(/C=C\C=C)=C/CC)n1
InChIInChI=1S/C20H23N3/c1-6-10-14-17(12-8-3)19-21-16(5)22-20(23-19)18(13-9-4)15-11-7-2/h6,9-15H,1-2,8H2,3-5H3/b13-9-,14-10-,17-12+,18-15+
InChIKeyWIUSSROLOCIBFI-ZQUGDGRSSA-N
XLogP5.02
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine?
The IUPAC name of 2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine (CID 131969772) is 2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine.
What is the SMILES notation for 2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine?
The canonical SMILES for 2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine is C=C=C/C=C(\C=C/C)c1nc(C)nc(C(/C=C\C=C)=C/CC)n1.
What is the InChIKey of 2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine?
The InChIKey is WIUSSROLOCIBFI-ZQUGDGRSSA-N. The full InChI is InChI=1S/C20H23N3/c1-6-10-14-17(12-8-3)19-21-16(5)22-20(23-19)18(13-9-4)15-11-7-2/h6,9-15H,1-2,8H2,3-5H3/b13-9-,14-10-,17-12+,18-15+.
What are the key properties of 2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine?
2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine has a molecular weight of 305.43 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2Z,4E)-octa-2,4,6,7-tetraen-4-yl]-6-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,3,5-triazine is sourced from PubChem (CID 131969772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).