1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium

C44H39F2N14O2P2+ — CID 175621845

About 1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium

1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium (PubChem CID 175621845) has the molecular formula C44H39F2N14O2P2+ and a molecular weight of 895.84 g/mol. Its IUPAC name is 1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium.

Molecular Properties

• Compound Name: 1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium
• PubChem CID: 175621845
• Molecular Formula: C44H39F2N14O2P2+
• Molecular Weight: 895.84 g/mol
• Exact Mass: 895.28
• IUPAC Name: 1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium
• SMILES: CC(C)(c1ccc2c(ccc[n+]2CP(C)(=O)c2ccc(-c3cnc4nnn(C(F)(F)c5ccc6ncccc6c5)c4n3)cc2)c1)n1nnc2ncc(-c3cnn(CP(C)(C)=O)c3)nc21
• InChI: InChI=1S/C44H39F2N14O2P2/c1-43(2,59-41-39(53-55-59)49-24-37(52-41)31-22-50-58(25-31)27-63(3,4)61)32-13-17-38-30(21-32)9-7-19-57(38)26-64(5,62)34-14-10-28(11-15-34)36-23-48-40-42(51-36)60(56-54-40)44(45,46)33-12-16-35-29(20-33)8-6-18-47-35/h6-25H,26-27H2,1-5H3/q+1
• InChIKey: HNHVQPNHTWSEJB-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 181.71 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.84
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium?

The IUPAC name of 1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium (CID 175621845) is 1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium.

What is the SMILES notation for 1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium?

The canonical SMILES for 1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium is CC(C)(c1ccc2c(ccc[n+]2CP(C)(=O)c2ccc(-c3cnc4nnn(C(F)(F)c5ccc6ncccc6c5)c4n3)cc2)c1)n1nnc2ncc(-c3cnn(CP(C)(C)=O)c3)nc21.

What is the InChIKey of 1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium?

The InChIKey is HNHVQPNHTWSEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F2N14O2P2/c1-43(2,59-41-39(53-55-59)49-24-37(52-41)31-22-50-58(25-31)27-63(3,4)61)32-13-17-38-30(21-32)9-7-19-57(38)26-64(5,62)34-14-10-28(11-15-34)36-23-48-40-42(51-36)60(56-54-40)44(45,46)33-12-16-35-29(20-33)8-6-18-47-35/h6-25H,26-27H2,1-5H3/q+1.

What are the key properties of 1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium?

1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium has a molecular weight of 895.84 g/mol, XLogP of 7.51, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium is sourced from PubChem (CID 175621845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).