2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine

C48H90N8 — CID 20675318

IUPAC2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCNc1nc(N(CCCCCCNC2CCCCC2)C2CCCCC2)nc(N(CCCCCCN(C)C2CCCCC2)C2CCCCC2)n1
InChIInChI=1S/C48H90N8/c1-3-4-5-6-7-25-38-50-46-51-47(55(44-33-20-14-21-34-44)40-27-9-8-24-37-49-42-29-16-12-17-30-42)53-48(52-46)56(45-35-22-15-23-36-45)41-28-11-10-26-39-54(2)43-31-18-13-19-32-43/h42-45,49H,3-41H2,1-2H3,(H,50,51,52,53)
InChIKeyABFIWQXXSGBOSK-UHFFFAOYSA-N
MW779.30 g/mol
LogP12.23
Rot. Bonds28

About 2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine

2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 20675318) has the molecular formula C48H90N8 and a molecular weight of 779.30 g/mol. Its IUPAC name is 2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine
PubChem CID20675318
Molecular FormulaC48H90N8
Molecular Weight779.30 g/mol
Exact Mass778.73
IUPAC Name2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCNc1nc(N(CCCCCCNC2CCCCC2)C2CCCCC2)nc(N(CCCCCCN(C)C2CCCCC2)C2CCCCC2)n1
InChIInChI=1S/C48H90N8/c1-3-4-5-6-7-25-38-50-46-51-47(55(44-33-20-14-21-34-44)40-27-9-8-24-37-49-42-29-16-12-17-30-42)53-48(52-46)56(45-35-22-15-23-36-45)41-28-11-10-26-39-54(2)43-31-18-13-19-32-43/h42-45,49H,3-41H2,1-2H3,(H,50,51,52,53)
InChIKeyABFIWQXXSGBOSK-UHFFFAOYSA-N
XLogP12.23
TPSA72.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.30
LogP ≤ 512.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine (CID 20675318) is 2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine is CCCCCCCCNc1nc(N(CCCCCCNC2CCCCC2)C2CCCCC2)nc(N(CCCCCCN(C)C2CCCCC2)C2CCCCC2)n1.
What is the InChIKey of 2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ABFIWQXXSGBOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90N8/c1-3-4-5-6-7-25-38-50-46-51-47(55(44-33-20-14-21-34-44)40-27-9-8-24-37-49-42-29-16-12-17-30-42)53-48(52-46)56(45-35-22-15-23-36-45)41-28-11-10-26-39-54(2)43-31-18-13-19-32-43/h42-45,49H,3-41H2,1-2H3,(H,50,51,52,53).
What are the key properties of 2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine?
2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 779.30 g/mol, XLogP of 12.23, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-dicyclohexyl-4-N-[6-(cyclohexylamino)hexyl]-2-N-[6-[cyclohexyl(methyl)amino]hexyl]-6-N-octyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 20675318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).