5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide

C16H21BrCl3N5O3 — CID 134136319

IUPAC5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
SMILESBr.NC1=NC2(CCOCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C16H20Cl3N5O3.BrH/c17-10-8-12(19)13(9-11(10)18)26-4-1-5-27-24-15(21)22-14(20)23-16(24)2-6-25-7-3-16;/h8-9H,1-7H2,(H4,20,21,22,23);1H
InChIKeySNVSGOXKNUJXDU-UHFFFAOYSA-N
MW517.64 g/mol
LogP3.38
Rot. Bonds6

About 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide

5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide (PubChem CID 134136319) has the molecular formula C16H21BrCl3N5O3 and a molecular weight of 517.64 g/mol. Its IUPAC name is 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
PubChem CID134136319
Molecular FormulaC16H21BrCl3N5O3
Molecular Weight517.64 g/mol
Exact Mass514.99
IUPAC Name5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
SMILESBr.NC1=NC2(CCOCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C16H20Cl3N5O3.BrH/c17-10-8-12(19)13(9-11(10)18)26-4-1-5-27-24-15(21)22-14(20)23-16(24)2-6-25-7-3-16;/h8-9H,1-7H2,(H4,20,21,22,23);1H
InChIKeySNVSGOXKNUJXDU-UHFFFAOYSA-N
XLogP3.38
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-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]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide (CID 134136319) is 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-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]-9-oxa-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]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide is Br.NC1=NC2(CCOCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1.
What is the InChIKey of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
The InChIKey is SNVSGOXKNUJXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl3N5O3.BrH/c17-10-8-12(19)13(9-11(10)18)26-4-1-5-27-24-15(21)22-14(20)23-16(24)2-6-25-7-3-16;/h8-9H,1-7H2,(H4,20,21,22,23);1H.
What are the key properties of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide has a molecular weight of 517.64 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide is sourced from PubChem (CID 134136319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).