2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone

C30H42N5O4+ — CID 58136991

About 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone

2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone (PubChem CID 58136991) has the molecular formula C30H42N5O4+ and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone
• PubChem CID: 58136991
• Molecular Formula: C30H42N5O4+
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.32
• IUPAC Name: 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone
• SMILES: CCC(CC)Oc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(OCC2CC2)c(OCC2CC2)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H42N5O4/c1-6-22(7-2)39-26-12-13-27-34(33-29(31)35(27)32-26)16-24(36)21-14-23(30(3,4)5)28(38-18-20-10-11-20)25(15-21)37-17-19-8-9-19/h12-15,19-20,22H,6-11,16-18H2,1-5H3,(H2,31,33)/q+1
• InChIKey: WOHBMYPLISFVMM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone?

The IUPAC name of 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone (CID 58136991) is 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone.

What is the SMILES notation for 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone?

The canonical SMILES for 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone is CCC(CC)Oc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(OCC2CC2)c(OCC2CC2)c(C(C)(C)C)c1.

What is the InChIKey of 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone?

The InChIKey is WOHBMYPLISFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N5O4/c1-6-22(7-2)39-26-12-13-27-34(33-29(31)35(27)32-26)16-24(36)21-14-23(30(3,4)5)28(38-18-20-10-11-20)25(15-21)37-17-19-8-9-19/h12-15,19-20,22H,6-11,16-18H2,1-5H3,(H2,31,33)/q+1.

What are the key properties of 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone?

2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone has a molecular weight of 536.70 g/mol, XLogP of 4.92, 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-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone is sourced from PubChem (CID 58136991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).