6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine

C20H37N5 — CID 11970956

IUPAC6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCC/C=C/CCCCCCCc1nc(N)nc(N)n1
InChIInChI=1S/C20H37N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19(21)25-20(22)24-18/h9-10H,2-8,11-17H2,1H3,(H4,21,22,23,24,25)/b10-9+
InChIKeySZKMSLYYDGGDLA-MDZDMXLPSA-N
MW347.55 g/mol
LogP5.23
Rot. Bonds15

About 6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine

6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine (PubChem CID 11970956) has the molecular formula C20H37N5 and a molecular weight of 347.55 g/mol. Its IUPAC name is 6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine
PubChem CID11970956
Molecular FormulaC20H37N5
Molecular Weight347.55 g/mol
Exact Mass347.30
IUPAC Name6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCC/C=C/CCCCCCCc1nc(N)nc(N)n1
InChIInChI=1S/C20H37N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19(21)25-20(22)24-18/h9-10H,2-8,11-17H2,1H3,(H4,21,22,23,24,25)/b10-9+
InChIKeySZKMSLYYDGGDLA-MDZDMXLPSA-N
XLogP5.23
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.55
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine (CID 11970956) is 6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine is CCCCCCCC/C=C/CCCCCCCc1nc(N)nc(N)n1.
What is the InChIKey of 6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is SZKMSLYYDGGDLA-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H37N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19(21)25-20(22)24-18/h9-10H,2-8,11-17H2,1H3,(H4,21,22,23,24,25)/b10-9+.
What are the key properties of 6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine?
6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 347.55 g/mol, XLogP of 5.23, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-heptadec-8-enyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11970956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).