2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine

C24H29Cl4N7 — CID 56647768

IUPAC2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)CCCNc1nc(NCCc2ccc(Cl)cc2Cl)nc(NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C24H29Cl4N7/c1-35(2)13-3-10-29-22-32-23(30-11-8-16-4-6-18(25)14-20(16)27)34-24(33-22)31-12-9-17-5-7-19(26)15-21(17)28/h4-7,14-15H,3,8-13H2,1-2H3,(H3,29,30,31,32,33,34)
InChIKeyNFDMYZSUECLIRS-UHFFFAOYSA-N
MW557.36 g/mol
LogP6.16
Rot. Bonds13

About 2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 56647768) has the molecular formula C24H29Cl4N7 and a molecular weight of 557.36 g/mol. Its IUPAC name is 2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID56647768
Molecular FormulaC24H29Cl4N7
Molecular Weight557.36 g/mol
Exact Mass555.12
IUPAC Name2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)CCCNc1nc(NCCc2ccc(Cl)cc2Cl)nc(NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C24H29Cl4N7/c1-35(2)13-3-10-29-22-32-23(30-11-8-16-4-6-18(25)14-20(16)27)34-24(33-22)31-12-9-17-5-7-19(26)15-21(17)28/h4-7,14-15H,3,8-13H2,1-2H3,(H3,29,30,31,32,33,34)
InChIKeyNFDMYZSUECLIRS-UHFFFAOYSA-N
XLogP6.16
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.36
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine (CID 56647768) is 2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine is CN(C)CCCNc1nc(NCCc2ccc(Cl)cc2Cl)nc(NCCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is NFDMYZSUECLIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl4N7/c1-35(2)13-3-10-29-22-32-23(30-11-8-16-4-6-18(25)14-20(16)27)34-24(33-22)31-12-9-17-5-7-19(26)15-21(17)28/h4-7,14-15H,3,8-13H2,1-2H3,(H3,29,30,31,32,33,34).
What are the key properties of 2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 557.36 g/mol, XLogP of 6.16, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 56647768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).