2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate

C36H42N7O6S+ — CID 123157683

About 2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate

2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate (PubChem CID 123157683) has the molecular formula C36H42N7O6S+ and a molecular weight of 700.84 g/mol. Its IUPAC name is 2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate
• PubChem CID: 123157683
• Molecular Formula: C36H42N7O6S+
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.29
• IUPAC Name: 2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate
• SMILES: CC1=CC(NC(=O)NC2CCC(Oc3ccc4nnc(N5CCCCC5C)n4c3)c3ccccc32)=[N+]1c1cccc(OCCOS(C)(=O)=O)c1
• InChI: InChI=1S/C36H41N7O6S/c1-24-9-6-7-18-41(24)36-40-39-33-17-14-28(23-42(33)36)49-32-16-15-31(29-12-4-5-13-30(29)32)37-35(44)38-34-21-25(2)43(34)26-10-8-11-27(22-26)47-19-20-48-50(3,45)46/h4-5,8,10-14,17,21-24,31-32H,6-7,9,15-16,18-20H2,1-3H3,(H,37,44)/p+1
• InChIKey: HHHARVPOUVMVHS-UHFFFAOYSA-O
• XLogP: 5.38
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate?

The IUPAC name of 2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate (CID 123157683) is 2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate.

What is the SMILES notation for 2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate?

The canonical SMILES for 2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate is CC1=CC(NC(=O)NC2CCC(Oc3ccc4nnc(N5CCCCC5C)n4c3)c3ccccc32)=[N+]1c1cccc(OCCOS(C)(=O)=O)c1.

What is the InChIKey of 2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate?

The InChIKey is HHHARVPOUVMVHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H41N7O6S/c1-24-9-6-7-18-41(24)36-40-39-33-17-14-28(23-42(33)36)49-32-16-15-31(29-12-4-5-13-30(29)32)37-35(44)38-34-21-25(2)43(34)26-10-8-11-27(22-26)47-19-20-48-50(3,45)46/h4-5,8,10-14,17,21-24,31-32H,6-7,9,15-16,18-20H2,1-3H3,(H,37,44)/p+1.

What are the key properties of 2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate?

2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate has a molecular weight of 700.84 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-methyl-4-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]azet-1-ium-1-yl]phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 123157683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).