6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine

C34H61N5 — CID 67678580

IUPAC6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCN(CCCCCC)c1nc(C2CC3C=CC2C3)nc(N(CCCCCC)CCCCCC)n1
InChIInChI=1S/C34H61N5/c1-5-9-13-17-23-38(24-18-14-10-6-2)33-35-32(31-28-29-21-22-30(31)27-29)36-34(37-33)39(25-19-15-11-7-3)26-20-16-12-8-4/h21-22,29-31H,5-20,23-28H2,1-4H3
InChIKeyUYIUGAOOXVPAPZ-UHFFFAOYSA-N
MW539.90 g/mol
LogP9.49
Rot. Bonds23

About 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine

6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine (PubChem CID 67678580) has the molecular formula C34H61N5 and a molecular weight of 539.90 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine
PubChem CID67678580
Molecular FormulaC34H61N5
Molecular Weight539.90 g/mol
Exact Mass539.49
IUPAC Name6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCN(CCCCCC)c1nc(C2CC3C=CC2C3)nc(N(CCCCCC)CCCCCC)n1
InChIInChI=1S/C34H61N5/c1-5-9-13-17-23-38(24-18-14-10-6-2)33-35-32(31-28-29-21-22-30(31)27-29)36-34(37-33)39(25-19-15-11-7-3)26-20-16-12-8-4/h21-22,29-31H,5-20,23-28H2,1-4H3
InChIKeyUYIUGAOOXVPAPZ-UHFFFAOYSA-N
XLogP9.49
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.90
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine (CID 67678580) is 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine is CCCCCCN(CCCCCC)c1nc(C2CC3C=CC2C3)nc(N(CCCCCC)CCCCCC)n1.
What is the InChIKey of 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine?
The InChIKey is UYIUGAOOXVPAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N5/c1-5-9-13-17-23-38(24-18-14-10-6-2)33-35-32(31-28-29-21-22-30(31)27-29)36-34(37-33)39(25-19-15-11-7-3)26-20-16-12-8-4/h21-22,29-31H,5-20,23-28H2,1-4H3.
What are the key properties of 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine?
6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine has a molecular weight of 539.90 g/mol, XLogP of 9.49, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-N,2-N,4-N,4-N-tetrahexyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67678580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).