propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide

C18H28BrN5O4 — CID 44523052

IUPACpropyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide
SMILESBr.CCCOC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC2(C)C)cc1
InChIInChI=1S/C18H27N5O4.BrH/c1-4-10-26-15(24)13-6-8-14(9-7-13)25-11-5-12-27-23-17(20)21-16(19)22-18(23,2)3;/h6-9H,4-5,10-12H2,1-3H3,(H4,19,20,21,22);1H
InChIKeyJQOIQGHCBABREN-UHFFFAOYSA-N
MW458.36 g/mol
LogP2.21
Rot. Bonds9

About propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide

propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide (PubChem CID 44523052) has the molecular formula C18H28BrN5O4 and a molecular weight of 458.36 g/mol. Its IUPAC name is propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide.

Molecular Properties

Compound Namepropyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide
PubChem CID44523052
Molecular FormulaC18H28BrN5O4
Molecular Weight458.36 g/mol
Exact Mass457.13
IUPAC Namepropyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide
SMILESBr.CCCOC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC2(C)C)cc1
InChIInChI=1S/C18H27N5O4.BrH/c1-4-10-26-15(24)13-6-8-14(9-7-13)25-11-5-12-27-23-17(20)21-16(19)22-18(23,2)3;/h6-9H,4-5,10-12H2,1-3H3,(H4,19,20,21,22);1H
InChIKeyJQOIQGHCBABREN-UHFFFAOYSA-N
XLogP2.21
TPSA124.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide?
The IUPAC name of propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide (CID 44523052) is propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide.
What is the SMILES notation for propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide?
The canonical SMILES for propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide is Br.CCCOC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC2(C)C)cc1.
What is the InChIKey of propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide?
The InChIKey is JQOIQGHCBABREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4.BrH/c1-4-10-26-15(24)13-6-8-14(9-7-13)25-11-5-12-27-23-17(20)21-16(19)22-18(23,2)3;/h6-9H,4-5,10-12H2,1-3H3,(H4,19,20,21,22);1H.
What are the key properties of propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide?
propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide has a molecular weight of 458.36 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide is sourced from PubChem (CID 44523052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).