N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine

C31H58N6O10 — CID 11227688

IUPACN,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine
SMILESCCN(CC)c1nc(N2CCOCCOCCOCCOCCOCC2)nc(N2CCOCCOCCOCCOCCOCC2)n1
InChIInChI=1S/C31H58N6O10/c1-3-35(4-2)29-32-30(36-5-9-38-13-17-42-21-25-46-26-22-43-18-14-39-10-6-36)34-31(33-29)37-7-11-40-15-19-44-23-27-47-28-24-45-20-16-41-12-8-37/h3-28H2,1-2H3
InChIKeyJNPYJIGZVMHDIT-UHFFFAOYSA-N
MW674.84 g/mol
LogP0.52
Rot. Bonds5

About N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine

N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine (PubChem CID 11227688) has the molecular formula C31H58N6O10 and a molecular weight of 674.84 g/mol. Its IUPAC name is N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine
PubChem CID11227688
Molecular FormulaC31H58N6O10
Molecular Weight674.84 g/mol
Exact Mass674.42
IUPAC NameN,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine
SMILESCCN(CC)c1nc(N2CCOCCOCCOCCOCCOCC2)nc(N2CCOCCOCCOCCOCCOCC2)n1
InChIInChI=1S/C31H58N6O10/c1-3-35(4-2)29-32-30(36-5-9-38-13-17-42-21-25-46-26-22-43-18-14-39-10-6-36)34-31(33-29)37-7-11-40-15-19-44-23-27-47-28-24-45-20-16-41-12-8-37/h3-28H2,1-2H3
InChIKeyJNPYJIGZVMHDIT-UHFFFAOYSA-N
XLogP0.52
TPSA140.69 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine (CID 11227688) is N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine is CCN(CC)c1nc(N2CCOCCOCCOCCOCCOCC2)nc(N2CCOCCOCCOCCOCCOCC2)n1.
What is the InChIKey of N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine?
The InChIKey is JNPYJIGZVMHDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N6O10/c1-3-35(4-2)29-32-30(36-5-9-38-13-17-42-21-25-46-26-22-43-18-14-39-10-6-36)34-31(33-29)37-7-11-40-15-19-44-23-27-47-28-24-45-20-16-41-12-8-37/h3-28H2,1-2H3.
What are the key properties of N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine?
N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine has a molecular weight of 674.84 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 11227688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).