7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium

C127H119N20S5+5 — CID 159015899

About 7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium

7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium (PubChem CID 159015899) has the molecular formula C127H119N20S5+5 and a molecular weight of 2087.84 g/mol. Its IUPAC name is 7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium.

Molecular Properties

• Compound Name: 7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium
• PubChem CID: 159015899
• Molecular Formula: C127H119N20S5+5
• Molecular Weight: 2087.84 g/mol
• Exact Mass: 2085.86
• IUPAC Name: 7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium
• SMILES: Cc1c(-c2c3scc(C(C)C)c3nc[n+]2C)c2c(c3ccccc13)-n1ccnc1C2.Cc1cn2c(n1)Cc1c(-c3c4sc(C)c(C)c4nc[n+]3C)c(C)c3ccccc3c1-2.Cc1cn2c(n1)Cc1c(-c3c4scc(C(C)C)c4nc[n+]3C)c(C)c3ccccc3c1-2.[2H]C(C)(C)c1csc2c(-c3c4c(c5ccccc5c3C)-n3cc(C)nc3C4)[n+](C)cnc12.[2H]C(C)(C)c1csc2c(-c3c4c(c5ccccc5c3C)-n3ccnc3C4)[n+](C)cnc12
• InChI: InChI=1S/2C26H25N4S.3C25H23N4S/c2*1-14(2)20-12-31-26-23(20)27-13-29(5)25(26)22-16(4)17-8-6-7-9-18(17)24-19(22)10-21-28-15(3)11-30(21)24;1-13-11-29-20(27-13)10-19-21(15(3)17-8-6-7-9-18(17)23(19)29)24-25-22(26-12-28(24)5)14(2)16(4)30-25;2*1-14(2)19-12-30-25-22(19)27-13-28(4)24(25)21-15(3)16-7-5-6-8-17(16)23-18(21)11-20-26-9-10-29(20)23/h2*6-9,11-14H,10H2,1-5H3;6-9,11-12H,10H2,1-5H3;2*5-10,12-14H,11H2,1-4H3/q5*+1/i14D;;;14D
• InChIKey: PJWOODDCRVVPTH-NNTRSNRZSA-N
• XLogP: 27.73
• TPSA: 172.95 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2087.84
LogP ≤ 5	27.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium?

The IUPAC name of 7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium (CID 159015899) is 7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium.

What is the SMILES notation for 7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium?

The canonical SMILES for 7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium is Cc1c(-c2c3scc(C(C)C)c3nc[n+]2C)c2c(c3ccccc13)-n1ccnc1C2.Cc1cn2c(n1)Cc1c(-c3c4sc(C)c(C)c4nc[n+]3C)c(C)c3ccccc3c1-2.Cc1cn2c(n1)Cc1c(-c3c4scc(C(C)C)c4nc[n+]3C)c(C)c3ccccc3c1-2.[2H]C(C)(C)c1csc2c(-c3c4c(c5ccccc5c3C)-n3cc(C)nc3C4)[n+](C)cnc12.[2H]C(C)(C)c1csc2c(-c3c4c(c5ccccc5c3C)-n3ccnc3C4)[n+](C)cnc12.

What is the InChIKey of 7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium?

The InChIKey is PJWOODDCRVVPTH-NNTRSNRZSA-N. The full InChI is InChI=1S/2C26H25N4S.3C25H23N4S/c2*1-14(2)20-12-31-26-23(20)27-13-29(5)25(26)22-16(4)17-8-6-7-9-18(17)24-19(22)10-21-28-15(3)11-30(21)24;1-13-11-29-20(27-13)10-19-21(15(3)17-8-6-7-9-18(17)23(19)29)24-25-22(26-12-28(24)5)14(2)16(4)30-25;2*1-14(2)19-12-30-25-22(19)27-13-28(4)24(25)21-15(3)16-7-5-6-8-17(16)23-18(21)11-20-26-9-10-29(20)23/h2*6-9,11-14H,10H2,1-5H3;6-9,11-12H,10H2,1-5H3;2*5-10,12-14H,11H2,1-4H3/q5*+1/i14D;;;14D;.

What are the key properties of 7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium?

7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium has a molecular weight of 2087.84 g/mol, XLogP of 27.73, 9 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-deuteriopropan-2-yl)-4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium;7-(2-deuteriopropan-2-yl)-3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)thieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(8,14-dimethyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-3,6,7-trimethylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 159015899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).