2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol

C56H71N5O3 — CID 158053769

IUPAC2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol
SMILESCC.CCNc1nc(C)nc(NCC)n1.CCc1ccc(CC)c2ccccc12.CCc1ccc(CC)c2ccccc12.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C14H16.C8H15N5.3C6H6O.C2H6/c2*1-3-11-9-10-12(4-2)14-8-6-5-7-13(11)14;1-4-9-7-11-6(3)12-8(13-7)10-5-2;3*7-6-4-2-1-3-5-6;1-2/h2*5-10H,3-4H2,1-2H3;4-5H2,1-3H3,(H2,9,10,11,12,13);3*1-5,7H;1-2H3
InChIKeyFJUGQILLBMXANJ-UHFFFAOYSA-N
MW862.22 g/mol
LogP14.18
Rot. Bonds8

About 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol

2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol (PubChem CID 158053769) has the molecular formula C56H71N5O3 and a molecular weight of 862.22 g/mol. Its IUPAC name is 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol.

Molecular Properties

Compound Name2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol
PubChem CID158053769
Molecular FormulaC56H71N5O3
Molecular Weight862.22 g/mol
Exact Mass861.56
IUPAC Name2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol
SMILESCC.CCNc1nc(C)nc(NCC)n1.CCc1ccc(CC)c2ccccc12.CCc1ccc(CC)c2ccccc12.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C14H16.C8H15N5.3C6H6O.C2H6/c2*1-3-11-9-10-12(4-2)14-8-6-5-7-13(11)14;1-4-9-7-11-6(3)12-8(13-7)10-5-2;3*7-6-4-2-1-3-5-6;1-2/h2*5-10H,3-4H2,1-2H3;4-5H2,1-3H3,(H2,9,10,11,12,13);3*1-5,7H;1-2H3
InChIKeyFJUGQILLBMXANJ-UHFFFAOYSA-N
XLogP14.18
TPSA123.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.22
LogP ≤ 514.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol?
The IUPAC name of 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol (CID 158053769) is 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol.
What is the SMILES notation for 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol?
The canonical SMILES for 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol is CC.CCNc1nc(C)nc(NCC)n1.CCc1ccc(CC)c2ccccc12.CCc1ccc(CC)c2ccccc12.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol?
The InChIKey is FJUGQILLBMXANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16.C8H15N5.3C6H6O.C2H6/c2*1-3-11-9-10-12(4-2)14-8-6-5-7-13(11)14;1-4-9-7-11-6(3)12-8(13-7)10-5-2;3*7-6-4-2-1-3-5-6;1-2/h2*5-10H,3-4H2,1-2H3;4-5H2,1-3H3,(H2,9,10,11,12,13);3*1-5,7H;1-2H3.
What are the key properties of 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol?
2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol has a molecular weight of 862.22 g/mol, XLogP of 14.18, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;bis(1,4-diethylnaphthalene);ethane;phenol is sourced from PubChem (CID 158053769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).