N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine

C27H48N4O2 — CID 6452406

IUPACN-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine
SMILESC=CCOc1nc(NCCCCCCCCCCCCCCCCCC)nc(OCC=C)n1
InChIInChI=1S/C27H48N4O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-25-29-26(32-23-5-2)31-27(30-25)33-24-6-3/h5-6H,2-4,7-24H2,1H3,(H,28,29,30,31)
InChIKeyZRNQZNVHSWATQN-UHFFFAOYSA-N
MW460.71 g/mol
LogP7.67
Rot. Bonds24

About N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine

N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine (PubChem CID 6452406) has the molecular formula C27H48N4O2 and a molecular weight of 460.71 g/mol. Its IUPAC name is N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine
PubChem CID6452406
Molecular FormulaC27H48N4O2
Molecular Weight460.71 g/mol
Exact Mass460.38
IUPAC NameN-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine
SMILESC=CCOc1nc(NCCCCCCCCCCCCCCCCCC)nc(OCC=C)n1
InChIInChI=1S/C27H48N4O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-25-29-26(32-23-5-2)31-27(30-25)33-24-6-3/h5-6H,2-4,7-24H2,1H3,(H,28,29,30,31)
InChIKeyZRNQZNVHSWATQN-UHFFFAOYSA-N
XLogP7.67
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine?
The IUPAC name of N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine (CID 6452406) is N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine is C=CCOc1nc(NCCCCCCCCCCCCCCCCCC)nc(OCC=C)n1.
What is the InChIKey of N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine?
The InChIKey is ZRNQZNVHSWATQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-25-29-26(32-23-5-2)31-27(30-25)33-24-6-3/h5-6H,2-4,7-24H2,1H3,(H,28,29,30,31).
What are the key properties of N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine?
N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine has a molecular weight of 460.71 g/mol, XLogP of 7.67, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 6452406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).