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

C39H78N6 — CID 11970488

IUPAC6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCN(CCCCCCCC)c1nc(N(CCCC)CCCC)nc(N(CCCCCC)CCCCCC)n1
InChIInChI=1S/C39H78N6/c1-7-13-19-23-25-29-35-45(36-30-26-24-20-14-8-2)39-41-37(43(31-17-11-5)32-18-12-6)40-38(42-39)44(33-27-21-15-9-3)34-28-22-16-10-4/h7-36H2,1-6H3
InChIKeyURFCTWCGYJQOCS-UHFFFAOYSA-N
MW631.10 g/mol
LogP11.77
Rot. Bonds33

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

6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 11970488) has the molecular formula C39H78N6 and a molecular weight of 631.10 g/mol. Its IUPAC name is 6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine
PubChem CID11970488
Molecular FormulaC39H78N6
Molecular Weight631.10 g/mol
Exact Mass630.63
IUPAC Name6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCN(CCCCCCCC)c1nc(N(CCCC)CCCC)nc(N(CCCCCC)CCCCCC)n1
InChIInChI=1S/C39H78N6/c1-7-13-19-23-25-29-35-45(36-30-26-24-20-14-8-2)39-41-37(43(31-17-11-5)32-18-12-6)40-38(42-39)44(33-27-21-15-9-3)34-28-22-16-10-4/h7-36H2,1-6H3
InChIKeyURFCTWCGYJQOCS-UHFFFAOYSA-N
XLogP11.77
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.10
LogP ≤ 511.77
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 6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine (CID 11970488) is 6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine is CCCCCCCCN(CCCCCCCC)c1nc(N(CCCC)CCCC)nc(N(CCCCCC)CCCCCC)n1.
What is the InChIKey of 6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is URFCTWCGYJQOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N6/c1-7-13-19-23-25-29-35-45(36-30-26-24-20-14-8-2)39-41-37(43(31-17-11-5)32-18-12-6)40-38(42-39)44(33-27-21-15-9-3)34-28-22-16-10-4/h7-36H2,1-6H3.
What are the key properties of 6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine?
6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 631.10 g/mol, XLogP of 11.77, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N-dibutyl-4-N,4-N-dihexyl-2-N,2-N-dioctyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11970488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).