4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine

C27H54N6 — CID 154143236

IUPAC4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCN(CCCCCC)c1nc(N(CC)CC)nc(N(CCCC)CCCC)n1
InChIInChI=1S/C27H54N6/c1-7-13-17-19-23-33(24-20-18-14-8-2)27-29-25(31(11-5)12-6)28-26(30-27)32(21-15-9-3)22-16-10-4/h7-24H2,1-6H3
InChIKeyXREDAMCPNKNAPR-UHFFFAOYSA-N
MW462.77 g/mol
LogP7.09
Rot. Bonds21

About 4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine

4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 154143236) has the molecular formula C27H54N6 and a molecular weight of 462.77 g/mol. Its IUPAC name is 4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine
PubChem CID154143236
Molecular FormulaC27H54N6
Molecular Weight462.77 g/mol
Exact Mass462.44
IUPAC Name4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCN(CCCCCC)c1nc(N(CC)CC)nc(N(CCCC)CCCC)n1
InChIInChI=1S/C27H54N6/c1-7-13-17-19-23-33(24-20-18-14-8-2)27-29-25(31(11-5)12-6)28-26(30-27)32(21-15-9-3)22-16-10-4/h7-24H2,1-6H3
InChIKeyXREDAMCPNKNAPR-UHFFFAOYSA-N
XLogP7.09
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine (CID 154143236) is 4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine is CCCCCCN(CCCCCC)c1nc(N(CC)CC)nc(N(CCCC)CCCC)n1.
What is the InChIKey of 4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XREDAMCPNKNAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N6/c1-7-13-17-19-23-33(24-20-18-14-8-2)27-29-25(31(11-5)12-6)28-26(30-27)32(21-15-9-3)22-16-10-4/h7-24H2,1-6H3.
What are the key properties of 4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine?
4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 462.77 g/mol, XLogP of 7.09, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dibutyl-6-N,6-N-diethyl-2-N,2-N-dihexyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 154143236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).