N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine

C18H21Cl6N5 — CID 118250230

IUPACN',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(-c2cccc(C(Cl)(Cl)Cl)c2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C18H21Cl6N5/c1-3-29(4-2)10-6-9-25-16-27-14(26-15(28-16)18(22,23)24)12-7-5-8-13(11-12)17(19,20)21/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,25,26,27,28)
InChIKeyHSTJKZDGVJGQIE-UHFFFAOYSA-N
MW520.12 g/mol
LogP6.34
Rot. Bonds8

About N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine

N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine (PubChem CID 118250230) has the molecular formula C18H21Cl6N5 and a molecular weight of 520.12 g/mol. Its IUPAC name is N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
PubChem CID118250230
Molecular FormulaC18H21Cl6N5
Molecular Weight520.12 g/mol
Exact Mass516.99
IUPAC NameN',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(-c2cccc(C(Cl)(Cl)Cl)c2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C18H21Cl6N5/c1-3-29(4-2)10-6-9-25-16-27-14(26-15(28-16)18(22,23)24)12-7-5-8-13(11-12)17(19,20)21/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,25,26,27,28)
InChIKeyHSTJKZDGVJGQIE-UHFFFAOYSA-N
XLogP6.34
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.12
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine (CID 118250230) is N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine is CCN(CC)CCCNc1nc(-c2cccc(C(Cl)(Cl)Cl)c2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine?
The InChIKey is HSTJKZDGVJGQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl6N5/c1-3-29(4-2)10-6-9-25-16-27-14(26-15(28-16)18(22,23)24)12-7-5-8-13(11-12)17(19,20)21/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,25,26,27,28).
What are the key properties of N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine?
N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine has a molecular weight of 520.12 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 118250230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).