N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine

C45H78N6O3 — CID 87532304

IUPACN-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine
SMILESC1CCCCCCC(=NOc2nc(ON=C3CCCCCCCCCCCCC3)nc(ON=C3CCCCCCCCCCCCC3)n2)CCCCCC1
InChIInChI=1S/C45H78N6O3/c1-4-10-16-22-28-34-40(35-29-23-17-11-5-1)49-52-43-46-44(53-50-41-36-30-24-18-12-6-2-7-13-19-25-31-37-41)48-45(47-43)54-51-42-38-32-26-20-14-8-3-9-15-21-27-33-39-42/h1-39H2
InChIKeyFLSPHRRZVSXPMP-UHFFFAOYSA-N
MW751.16 g/mol
LogP14.33
Rot. Bonds6

About N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine

N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine (PubChem CID 87532304) has the molecular formula C45H78N6O3 and a molecular weight of 751.16 g/mol. Its IUPAC name is N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine.

Molecular Properties

Compound NameN-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine
PubChem CID87532304
Molecular FormulaC45H78N6O3
Molecular Weight751.16 g/mol
Exact Mass750.61
IUPAC NameN-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine
SMILESC1CCCCCCC(=NOc2nc(ON=C3CCCCCCCCCCCCC3)nc(ON=C3CCCCCCCCCCCCC3)n2)CCCCCC1
InChIInChI=1S/C45H78N6O3/c1-4-10-16-22-28-34-40(35-29-23-17-11-5-1)49-52-43-46-44(53-50-41-36-30-24-18-12-6-2-7-13-19-25-31-37-41)48-45(47-43)54-51-42-38-32-26-20-14-8-3-9-15-21-27-33-39-42/h1-39H2
InChIKeyFLSPHRRZVSXPMP-UHFFFAOYSA-N
XLogP14.33
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.16
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine?
The IUPAC name of N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine (CID 87532304) is N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine.
What is the SMILES notation for N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine?
The canonical SMILES for N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine is C1CCCCCCC(=NOc2nc(ON=C3CCCCCCCCCCCCC3)nc(ON=C3CCCCCCCCCCCCC3)n2)CCCCCC1.
What is the InChIKey of N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine?
The InChIKey is FLSPHRRZVSXPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H78N6O3/c1-4-10-16-22-28-34-40(35-29-23-17-11-5-1)49-52-43-46-44(53-50-41-36-30-24-18-12-6-2-7-13-19-25-31-37-41)48-45(47-43)54-51-42-38-32-26-20-14-8-3-9-15-21-27-33-39-42/h1-39H2.
What are the key properties of N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine?
N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine has a molecular weight of 751.16 g/mol, XLogP of 14.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,6-bis[(cyclotetradecylideneamino)oxy]-1,3,5-triazin-2-yl]oxy]cyclotetradecanimine is sourced from PubChem (CID 87532304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).