2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine

C22H39N3 — CID 126728315

IUPAC2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine
SMILESCCCCCC1C=CC(C2N=C(C)N=C(C)N2C)C(CCCCC)C1
InChIInChI=1S/C22H39N3/c1-6-8-10-12-19-14-15-21(20(16-19)13-11-9-7-2)22-24-17(3)23-18(4)25(22)5/h14-15,19-22H,6-13,16H2,1-5H3
InChIKeyOGGKDVPCXOUJCK-UHFFFAOYSA-N
MW345.58 g/mol
LogP6.06
Rot. Bonds9

About 2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine

2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine (PubChem CID 126728315) has the molecular formula C22H39N3 and a molecular weight of 345.58 g/mol. Its IUPAC name is 2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine.

Molecular Properties

Compound Name2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine
PubChem CID126728315
Molecular FormulaC22H39N3
Molecular Weight345.58 g/mol
Exact Mass345.31
IUPAC Name2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine
SMILESCCCCCC1C=CC(C2N=C(C)N=C(C)N2C)C(CCCCC)C1
InChIInChI=1S/C22H39N3/c1-6-8-10-12-19-14-15-21(20(16-19)13-11-9-7-2)22-24-17(3)23-18(4)25(22)5/h14-15,19-22H,6-13,16H2,1-5H3
InChIKeyOGGKDVPCXOUJCK-UHFFFAOYSA-N
XLogP6.06
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.58
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine?
The IUPAC name of 2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine (CID 126728315) is 2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine.
What is the SMILES notation for 2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine?
The canonical SMILES for 2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine is CCCCCC1C=CC(C2N=C(C)N=C(C)N2C)C(CCCCC)C1.
What is the InChIKey of 2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine?
The InChIKey is OGGKDVPCXOUJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3/c1-6-8-10-12-19-14-15-21(20(16-19)13-11-9-7-2)22-24-17(3)23-18(4)25(22)5/h14-15,19-22H,6-13,16H2,1-5H3.
What are the key properties of 2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine?
2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine has a molecular weight of 345.58 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dipentylcyclohex-2-en-1-yl)-1,4,6-trimethyl-2H-1,3,5-triazine is sourced from PubChem (CID 126728315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).