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

C16H22BrCl2N5O3 — CID 134139874

IUPAC5-[3-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
SMILESBr.NC1=NC2(CCOCC2)N(OCCCOc2cccc(Cl)c2Cl)C(N)=N1
InChIInChI=1S/C16H21Cl2N5O3.BrH/c17-11-3-1-4-12(13(11)18)25-7-2-8-26-23-15(20)21-14(19)22-16(23)5-9-24-10-6-16;/h1,3-4H,2,5-10H2,(H4,19,20,21,22);1H
InChIKeyQZHFXVYLCZBAAN-UHFFFAOYSA-N
MW483.19 g/mol
LogP2.72
Rot. Bonds6

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

5-[3-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide (PubChem CID 134139874) has the molecular formula C16H22BrCl2N5O3 and a molecular weight of 483.19 g/mol. Its IUPAC name is 5-[3-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name5-[3-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
PubChem CID134139874
Molecular FormulaC16H22BrCl2N5O3
Molecular Weight483.19 g/mol
Exact Mass481.03
IUPAC Name5-[3-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
SMILESBr.NC1=NC2(CCOCC2)N(OCCCOc2cccc(Cl)c2Cl)C(N)=N1
InChIInChI=1S/C16H21Cl2N5O3.BrH/c17-11-3-1-4-12(13(11)18)25-7-2-8-26-23-15(20)21-14(19)22-16(23)5-9-24-10-6-16;/h1,3-4H,2,5-10H2,(H4,19,20,21,22);1H
InChIKeyQZHFXVYLCZBAAN-UHFFFAOYSA-N
XLogP2.72
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.19
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-[3-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
The IUPAC name of 5-[3-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide (CID 134139874) is 5-[3-(2,3-dichlorophenoxy)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-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
The canonical SMILES for 5-[3-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide is Br.NC1=NC2(CCOCC2)N(OCCCOc2cccc(Cl)c2Cl)C(N)=N1.
What is the InChIKey of 5-[3-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
The InChIKey is QZHFXVYLCZBAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N5O3.BrH/c17-11-3-1-4-12(13(11)18)25-7-2-8-26-23-15(20)21-14(19)22-16(23)5-9-24-10-6-16;/h1,3-4H,2,5-10H2,(H4,19,20,21,22);1H.
What are the key properties of 5-[3-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide?
5-[3-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide has a molecular weight of 483.19 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide is sourced from PubChem (CID 134139874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).