4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine

C47H56N4O6 — CID 87453417

IUPAC4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine
SMILESCC(C)(C)CC(C)(C)Nc1nc(Oc2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)nc(Oc2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)n1
InChIInChI=1S/C47H56N4O6/c1-46(2,3)32-47(4,5)51-43-48-44(56-39-24-16-35(17-25-39)33-12-20-37(21-13-33)52-28-8-6-10-41-30-54-41)50-45(49-43)57-40-26-18-36(19-27-40)34-14-22-38(23-15-34)53-29-9-7-11-42-31-55-42/h12-27,41-42H,6-11,28-32H2,1-5H3,(H,48,49,50,51)
InChIKeyIASWOHOUTMWGNH-UHFFFAOYSA-N
MW772.99 g/mol
LogP11.31
Rot. Bonds21

About 4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine

4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine (PubChem CID 87453417) has the molecular formula C47H56N4O6 and a molecular weight of 772.99 g/mol. Its IUPAC name is 4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine
PubChem CID87453417
Molecular FormulaC47H56N4O6
Molecular Weight772.99 g/mol
Exact Mass772.42
IUPAC Name4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine
SMILESCC(C)(C)CC(C)(C)Nc1nc(Oc2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)nc(Oc2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)n1
InChIInChI=1S/C47H56N4O6/c1-46(2,3)32-47(4,5)51-43-48-44(56-39-24-16-35(17-25-39)33-12-20-37(21-13-33)52-28-8-6-10-41-30-54-41)50-45(49-43)57-40-26-18-36(19-27-40)34-14-22-38(23-15-34)53-29-9-7-11-42-31-55-42/h12-27,41-42H,6-11,28-32H2,1-5H3,(H,48,49,50,51)
InChIKeyIASWOHOUTMWGNH-UHFFFAOYSA-N
XLogP11.31
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine (CID 87453417) is 4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine is CC(C)(C)CC(C)(C)Nc1nc(Oc2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)nc(Oc2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)n1.
What is the InChIKey of 4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine?
The InChIKey is IASWOHOUTMWGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N4O6/c1-46(2,3)32-47(4,5)51-43-48-44(56-39-24-16-35(17-25-39)33-12-20-37(21-13-33)52-28-8-6-10-41-30-54-41)50-45(49-43)57-40-26-18-36(19-27-40)34-14-22-38(23-15-34)53-29-9-7-11-42-31-55-42/h12-27,41-42H,6-11,28-32H2,1-5H3,(H,48,49,50,51).
What are the key properties of 4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine?
4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine has a molecular weight of 772.99 g/mol, XLogP of 11.31, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 87453417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).