5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide

C17H23BrCl3N5O2 — CID 44522964

IUPAC5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
SMILESBr.NC1=NC2(CCCCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C17H22Cl3N5O2.BrH/c18-11-9-13(20)14(10-12(11)19)26-7-4-8-27-25-16(22)23-15(21)24-17(25)5-2-1-3-6-17;/h9-10H,1-8H2,(H4,21,22,23,24);1H
InChIKeyFOOIXUCWBLWDOR-UHFFFAOYSA-N
MW515.67 g/mol
LogP4.53
Rot. Bonds6

About 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide

5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide (PubChem CID 44522964) has the molecular formula C17H23BrCl3N5O2 and a molecular weight of 515.67 g/mol. Its IUPAC name is 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
PubChem CID44522964
Molecular FormulaC17H23BrCl3N5O2
Molecular Weight515.67 g/mol
Exact Mass513.01
IUPAC Name5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
SMILESBr.NC1=NC2(CCCCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C17H22Cl3N5O2.BrH/c18-11-9-13(20)14(10-12(11)19)26-7-4-8-27-25-16(22)23-15(21)24-17(25)5-2-1-3-6-17;/h9-10H,1-8H2,(H4,21,22,23,24);1H
InChIKeyFOOIXUCWBLWDOR-UHFFFAOYSA-N
XLogP4.53
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide 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 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
The IUPAC name of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide (CID 44522964) is 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide.
What is the SMILES notation for 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
The canonical SMILES for 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide is Br.NC1=NC2(CCCCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1.
What is the InChIKey of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
The InChIKey is FOOIXUCWBLWDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl3N5O2.BrH/c18-11-9-13(20)14(10-12(11)19)26-7-4-8-27-25-16(22)23-15(21)24-17(25)5-2-1-3-6-17;/h9-10H,1-8H2,(H4,21,22,23,24);1H.
What are the key properties of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide has a molecular weight of 515.67 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide is sourced from PubChem (CID 44522964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).