4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine

C31H54N6O2 — CID 87532365

IUPAC4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine
SMILESCCN(CC)c1nc(ON=C2CCCCCCCCCCC2)nc(ON=C2CCCCCCCCCCC2)n1
InChIInChI=1S/C31H54N6O2/c1-3-37(4-2)29-32-30(38-35-27-23-19-15-11-7-5-8-12-16-20-24-27)34-31(33-29)39-36-28-25-21-17-13-9-6-10-14-18-22-26-28/h3-26H2,1-2H3
InChIKeyNRZPCOVZSILNRY-UHFFFAOYSA-N
MW542.81 g/mol
LogP8.80
Rot. Bonds7

About 4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine

4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine (PubChem CID 87532365) has the molecular formula C31H54N6O2 and a molecular weight of 542.81 g/mol. Its IUPAC name is 4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine
PubChem CID87532365
Molecular FormulaC31H54N6O2
Molecular Weight542.81 g/mol
Exact Mass542.43
IUPAC Name4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine
SMILESCCN(CC)c1nc(ON=C2CCCCCCCCCCC2)nc(ON=C2CCCCCCCCCCC2)n1
InChIInChI=1S/C31H54N6O2/c1-3-37(4-2)29-32-30(38-35-27-23-19-15-11-7-5-8-12-16-20-24-27)34-31(33-29)39-36-28-25-21-17-13-9-6-10-14-18-22-26-28/h3-26H2,1-2H3
InChIKeyNRZPCOVZSILNRY-UHFFFAOYSA-N
XLogP8.80
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.81
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine (CID 87532365) is 4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine is CCN(CC)c1nc(ON=C2CCCCCCCCCCC2)nc(ON=C2CCCCCCCCCCC2)n1.
What is the InChIKey of 4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine?
The InChIKey is NRZPCOVZSILNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N6O2/c1-3-37(4-2)29-32-30(38-35-27-23-19-15-11-7-5-8-12-16-20-24-27)34-31(33-29)39-36-28-25-21-17-13-9-6-10-14-18-22-26-28/h3-26H2,1-2H3.
What are the key properties of 4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine?
4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine has a molecular weight of 542.81 g/mol, XLogP of 8.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(cyclododecylideneamino)oxy]-N,N-diethyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 87532365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).