6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine

C27H47N5 — CID 155016951

IUPAC6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine
SMILESC1CCCCC(Nc2nc(NC3CCCCCCC3)nc(C3CCCCCC3)n2)CCC1
InChIInChI=1S/C27H47N5/c1-2-5-13-19-23(18-12-4-1)28-26-30-25(22-16-10-8-9-11-17-22)31-27(32-26)29-24-20-14-6-3-7-15-21-24/h22-24H,1-21H2,(H2,28,29,30,31,32)
InChIKeyVFSLUNVWXZYSMI-UHFFFAOYSA-N
MW441.71 g/mol
LogP7.75
Rot. Bonds5

About 6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine

6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine (PubChem CID 155016951) has the molecular formula C27H47N5 and a molecular weight of 441.71 g/mol. Its IUPAC name is 6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine
PubChem CID155016951
Molecular FormulaC27H47N5
Molecular Weight441.71 g/mol
Exact Mass441.38
IUPAC Name6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine
SMILESC1CCCCC(Nc2nc(NC3CCCCCCC3)nc(C3CCCCCC3)n2)CCC1
InChIInChI=1S/C27H47N5/c1-2-5-13-19-23(18-12-4-1)28-26-30-25(22-16-10-8-9-11-17-22)31-27(32-26)29-24-20-14-6-3-7-15-21-24/h22-24H,1-21H2,(H2,28,29,30,31,32)
InChIKeyVFSLUNVWXZYSMI-UHFFFAOYSA-N
XLogP7.75
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.71
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine (CID 155016951) is 6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine is C1CCCCC(Nc2nc(NC3CCCCCCC3)nc(C3CCCCCC3)n2)CCC1.
What is the InChIKey of 6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine?
The InChIKey is VFSLUNVWXZYSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N5/c1-2-5-13-19-23(18-12-4-1)28-26-30-25(22-16-10-8-9-11-17-22)31-27(32-26)29-24-20-14-6-3-7-15-21-24/h22-24H,1-21H2,(H2,28,29,30,31,32).
What are the key properties of 6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine?
6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine has a molecular weight of 441.71 g/mol, XLogP of 7.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cycloheptyl-4-N-cyclononyl-2-N-cyclooctyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 155016951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).