2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole

C48H57N10S2+ — CID 164876376

About 2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole

2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole (PubChem CID 164876376) has the molecular formula C48H57N10S2+ and a molecular weight of 838.19 g/mol. Its IUPAC name is 2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole.

Molecular Properties

• Compound Name: 2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole
• PubChem CID: 164876376
• Molecular Formula: C48H57N10S2+
• Molecular Weight: 838.19 g/mol
• Exact Mass: 837.42
• IUPAC Name: 2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole
• SMILES: Cc1cc(-c2[nH]c3cc(C4CC5CC([n+]6cnn7cc(-c8[nH]c9cc(C%10CC%11(CCNCC%11)C%10)sc9c8C(C)C)cc(C)c76)CC(C4)N5)sc3c2C(C)C)cn2ncnc12
• InChI: InChI=1S/C48H57N10S2/c1-25(2)40-42(30-11-27(5)46-50-23-51-57(46)21-30)54-36-17-38(59-44(36)40)29-13-33-15-35(16-34(14-29)53-33)56-24-52-58-22-31(12-28(6)47(56)58)43-41(26(3)4)45-37(55-43)18-39(60-45)32-19-48(20-32)7-9-49-10-8-48/h11-12,17-18,21-26,29,32-35,49,53-55H,7-10,13-16,19-20H2,1-6H3/q+1
• InChIKey: SRJOMACJXDHQFT-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 107.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.19
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole?

The IUPAC name of 2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole (CID 164876376) is 2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole.

What is the SMILES notation for 2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole?

The canonical SMILES for 2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole is Cc1cc(-c2[nH]c3cc(C4CC5CC([n+]6cnn7cc(-c8[nH]c9cc(C%10CC%11(CCNCC%11)C%10)sc9c8C(C)C)cc(C)c76)CC(C4)N5)sc3c2C(C)C)cn2ncnc12.

What is the InChIKey of 2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole?

The InChIKey is SRJOMACJXDHQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N10S2/c1-25(2)40-42(30-11-27(5)46-50-23-51-57(46)21-30)54-36-17-38(59-44(36)40)29-13-33-15-35(16-34(14-29)53-33)56-24-52-58-22-31(12-28(6)47(56)58)43-41(26(3)4)45-37(55-43)18-39(60-45)32-19-48(20-32)7-9-49-10-8-48/h11-12,17-18,21-26,29,32-35,49,53-55H,7-10,13-16,19-20H2,1-6H3/q+1.

What are the key properties of 2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole?

2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole has a molecular weight of 838.19 g/mol, XLogP of 10.43, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-azaspiro[3.5]nonan-2-yl)-5-[8-methyl-1-[7-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-9-azabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole is sourced from PubChem (CID 164876376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).