2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine

C21H37N3 — CID 126728107

IUPAC2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine
SMILESCCCCCC1C=CC(C2=NC(C)N=C(C)N2)C(CCCCC)C1
InChIInChI=1S/C21H37N3/c1-5-7-9-11-18-13-14-20(19(15-18)12-10-8-6-2)21-23-16(3)22-17(4)24-21/h13-14,16,18-20H,5-12,15H2,1-4H3,(H,22,23,24)
InChIKeyACDCQGMAHOZNOS-UHFFFAOYSA-N
MW331.55 g/mol
LogP5.72
Rot. Bonds9

About 2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine

2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine (PubChem CID 126728107) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is 2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine
PubChem CID126728107
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Name2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine
SMILESCCCCCC1C=CC(C2=NC(C)N=C(C)N2)C(CCCCC)C1
InChIInChI=1S/C21H37N3/c1-5-7-9-11-18-13-14-20(19(15-18)12-10-8-6-2)21-23-16(3)22-17(4)24-21/h13-14,16,18-20H,5-12,15H2,1-4H3,(H,22,23,24)
InChIKeyACDCQGMAHOZNOS-UHFFFAOYSA-N
XLogP5.72
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
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)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine (CID 126728107) is 2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine is CCCCCC1C=CC(C2=NC(C)N=C(C)N2)C(CCCCC)C1.
What is the InChIKey of 2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is ACDCQGMAHOZNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3/c1-5-7-9-11-18-13-14-20(19(15-18)12-10-8-6-2)21-23-16(3)22-17(4)24-21/h13-14,16,18-20H,5-12,15H2,1-4H3,(H,22,23,24).
What are the key properties of 2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine?
2-(4,6-dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 331.55 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 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)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 126728107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).