2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine

C21H33N3 — CID 144650451

IUPAC2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine
SMILESCCCCCC1=CC(CCCCC)C(c2nc(C)nc(C)n2)C=C1
InChIInChI=1S/C21H33N3/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/h13-15,19-20H,5-12H2,1-4H3
InChIKeyJCQUVAHWFNSKPZ-UHFFFAOYSA-N
MW327.52 g/mol
LogP5.85
Rot. Bonds9

About 2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine

2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine (PubChem CID 144650451) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine
PubChem CID144650451
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine
SMILESCCCCCC1=CC(CCCCC)C(c2nc(C)nc(C)n2)C=C1
InChIInChI=1S/C21H33N3/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/h13-15,19-20H,5-12H2,1-4H3
InChIKeyJCQUVAHWFNSKPZ-UHFFFAOYSA-N
XLogP5.85
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine?
The IUPAC name of 2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine (CID 144650451) is 2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine.
What is the SMILES notation for 2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine?
The canonical SMILES for 2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine is CCCCCC1=CC(CCCCC)C(c2nc(C)nc(C)n2)C=C1.
What is the InChIKey of 2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine?
The InChIKey is JCQUVAHWFNSKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/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/h13-15,19-20H,5-12H2,1-4H3.
What are the key properties of 2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine?
2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine has a molecular weight of 327.52 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dipentylcyclohexa-2,4-dien-1-yl)-4,6-dimethyl-1,3,5-triazine is sourced from PubChem (CID 144650451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).