2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol

C39H76N4O4 — CID 3103367

IUPAC2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCOc1nc(OCCCCCCCCCCCCCCCC)nc(N(CCO)CCO)n1
InChIInChI=1S/C39H76N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-46-38-40-37(43(31-33-44)32-34-45)41-39(42-38)47-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45H,3-36H2,1-2H3
InChIKeyVMSPIDZAYYTMAU-UHFFFAOYSA-N
MW665.06 g/mol
LogP10.38
Rot. Bonds37

About 2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol

2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol (PubChem CID 3103367) has the molecular formula C39H76N4O4 and a molecular weight of 665.06 g/mol. Its IUPAC name is 2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol
PubChem CID3103367
Molecular FormulaC39H76N4O4
Molecular Weight665.06 g/mol
Exact Mass664.59
IUPAC Name2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCOc1nc(OCCCCCCCCCCCCCCCC)nc(N(CCO)CCO)n1
InChIInChI=1S/C39H76N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-46-38-40-37(43(31-33-44)32-34-45)41-39(42-38)47-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45H,3-36H2,1-2H3
InChIKeyVMSPIDZAYYTMAU-UHFFFAOYSA-N
XLogP10.38
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.06
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol (CID 3103367) is 2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol is CCCCCCCCCCCCCCCCOc1nc(OCCCCCCCCCCCCCCCC)nc(N(CCO)CCO)n1.
What is the InChIKey of 2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol?
The InChIKey is VMSPIDZAYYTMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-46-38-40-37(43(31-33-44)32-34-45)41-39(42-38)47-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45H,3-36H2,1-2H3.
What are the key properties of 2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol?
2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol has a molecular weight of 665.06 g/mol, XLogP of 10.38, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dihexadecoxy-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 3103367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).