2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine

C31H50N6 — CID 23816126

IUPAC2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCNc1nc(NC2C3CC4CC(C3)CC2C4)nc(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C31H50N6/c1-2-3-4-5-6-7-8-32-28-34-29(33-27-25-13-20-9-21(15-25)16-26(27)14-20)36-30(35-28)37-31-17-22-10-23(18-31)12-24(11-22)19-31/h20-27H,2-19H2,1H3,(H3,32,33,34,35,36,37)
InChIKeyMUGSMHUNMUAVDK-UHFFFAOYSA-N
MW506.78 g/mol
LogP7.26
Rot. Bonds12

About 2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine

2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 23816126) has the molecular formula C31H50N6 and a molecular weight of 506.78 g/mol. Its IUPAC name is 2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine
PubChem CID23816126
Molecular FormulaC31H50N6
Molecular Weight506.78 g/mol
Exact Mass506.41
IUPAC Name2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCNc1nc(NC2C3CC4CC(C3)CC2C4)nc(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C31H50N6/c1-2-3-4-5-6-7-8-32-28-34-29(33-27-25-13-20-9-21(15-25)16-26(27)14-20)36-30(35-28)37-31-17-22-10-23(18-31)12-24(11-22)19-31/h20-27H,2-19H2,1H3,(H3,32,33,34,35,36,37)
InChIKeyMUGSMHUNMUAVDK-UHFFFAOYSA-N
XLogP7.26
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

N-hexyladamantan-2-amine
CID 43406596
[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol
CID 158284929
2-N,4-N-didecyl-1,3,5-triazine-2,4,6-triamine
CID 68586329
N-(1-adamantyl)-2-octylimidazo[1,2-a]pyridin-3-amine
CID 58564459
2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine
CID 19935567
4-N-heptyl-2-N-(4-methylsulfanylcyclohexyl)-1,3,5-triazine-2,4,6-triamine
CID 140514462
6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine
CID 113336801
1-(1-adamantyl)-3-hexylurea
CID 102308549
2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine
CID 22382381
4-chloro-6-[2-[4-chloro-6-(pentylamino)-1,3,5-triazin-2-yl]hydrazinyl]-N-pentyl-1,3,5-triazin-2-amine
CID 134109285
2-N,4-N,6-N-tris[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841533
adamantane;hexane
CID 157109132

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine (CID 23816126) is 2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine is CCCCCCCCNc1nc(NC2C3CC4CC(C3)CC2C4)nc(NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MUGSMHUNMUAVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N6/c1-2-3-4-5-6-7-8-32-28-34-29(33-27-25-13-20-9-21(15-25)16-26(27)14-20)36-30(35-28)37-31-17-22-10-23(18-31)12-24(11-22)19-31/h20-27H,2-19H2,1H3,(H3,32,33,34,35,36,37).
What are the key properties of 2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine?
2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 506.78 g/mol, XLogP of 7.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-adamantyl)-4-N-(2-adamantyl)-6-N-octyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23816126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).