ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine

C21H31N3 — CID 144597054

IUPACethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1nc(C)nc(C(/C=C\C)=C/C=C)n1.CC.CC
InChIInChI=1S/C17H19N3.2C2H6/c1-6-10-14(9-4)16-18-13(5)19-17(20-16)15(11-7-2)12-8-3;2*1-2/h6-12H,1-2,4H2,3,5H3;2*1-2H3/b12-8-,14-10+,15-11+;;
InChIKeyRLVAQSIGSUFEGA-ZUBXNYGGSA-N
MW325.50 g/mol
LogP6.13
Rot. Bonds6

About ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine

ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine (PubChem CID 144597054) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine.

Molecular Properties

Compound Nameethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine
PubChem CID144597054
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Nameethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1nc(C)nc(C(/C=C\C)=C/C=C)n1.CC.CC
InChIInChI=1S/C17H19N3.2C2H6/c1-6-10-14(9-4)16-18-13(5)19-17(20-16)15(11-7-2)12-8-3;2*1-2/h6-12H,1-2,4H2,3,5H3;2*1-2H3/b12-8-,14-10+,15-11+;;
InChIKeyRLVAQSIGSUFEGA-ZUBXNYGGSA-N
XLogP6.13
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine?
The IUPAC name of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine (CID 144597054) is ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine.
What is the SMILES notation for ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine?
The canonical SMILES for ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine is C=C/C=C(\C=C)c1nc(C)nc(C(/C=C\C)=C/C=C)n1.CC.CC.
What is the InChIKey of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine?
The InChIKey is RLVAQSIGSUFEGA-ZUBXNYGGSA-N. The full InChI is InChI=1S/C17H19N3.2C2H6/c1-6-10-14(9-4)16-18-13(5)19-17(20-16)15(11-7-2)12-8-3;2*1-2/h6-12H,1-2,4H2,3,5H3;2*1-2H3/b12-8-,14-10+,15-11+;;.
What are the key properties of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine?
ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine has a molecular weight of 325.50 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1,3,5-triazine is sourced from PubChem (CID 144597054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).