2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone

C27H38N5O4+ — CID 91094001

IUPAC2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone
SMILESCCCCCOc1ccc2n[n+](CC(=O)c3cc(OCC)cc(OCC4CCCCC4)c3)c(N)n2n1
InChIInChI=1S/C27H37N5O4/c1-3-5-9-14-35-26-13-12-25-29-31(27(28)32(25)30-26)18-24(33)21-15-22(34-4-2)17-23(16-21)36-19-20-10-7-6-8-11-20/h12-13,15-17,20,28H,3-11,14,18-19H2,1-2H3/p+1
InChIKeyWBMBTEJXQVEBQF-UHFFFAOYSA-O
MW496.63 g/mol
LogP4.41
Rot. Bonds13

About 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone

2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone (PubChem CID 91094001) has the molecular formula C27H38N5O4+ and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone
PubChem CID91094001
Molecular FormulaC27H38N5O4+
Molecular Weight496.63 g/mol
Exact Mass496.29
IUPAC Name2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone
SMILESCCCCCOc1ccc2n[n+](CC(=O)c3cc(OCC)cc(OCC4CCCCC4)c3)c(N)n2n1
InChIInChI=1S/C27H37N5O4/c1-3-5-9-14-35-26-13-12-25-29-31(27(28)32(25)30-26)18-24(33)21-15-22(34-4-2)17-23(16-21)36-19-20-10-7-6-8-11-20/h12-13,15-17,20,28H,3-11,14,18-19H2,1-2H3/p+1
InChIKeyWBMBTEJXQVEBQF-UHFFFAOYSA-O
XLogP4.41
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone?
The IUPAC name of 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone (CID 91094001) is 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone.
What is the SMILES notation for 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone?
The canonical SMILES for 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone is CCCCCOc1ccc2n[n+](CC(=O)c3cc(OCC)cc(OCC4CCCCC4)c3)c(N)n2n1.
What is the InChIKey of 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone?
The InChIKey is WBMBTEJXQVEBQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H37N5O4/c1-3-5-9-14-35-26-13-12-25-29-31(27(28)32(25)30-26)18-24(33)21-15-22(34-4-2)17-23(16-21)36-19-20-10-7-6-8-11-20/h12-13,15-17,20,28H,3-11,14,18-19H2,1-2H3/p+1.
What are the key properties of 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone?
2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone has a molecular weight of 496.63 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone is sourced from PubChem (CID 91094001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).