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

C26H25N4S+ — CID 159015903

About 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-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium (PubChem CID 159015903) has the molecular formula C26H25N4S+ and a molecular weight of 425.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159015903
• Molecular Formula: C26H25N4S+
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.18
• IUPAC Name: 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
• SMILES: Cc1cn2c(n1)Cc1c(-c3c4scc(C(C)C)c4nc[n+]3C)c(C)c3ccccc3c1-2
• InChI: InChI=1S/C26H25N4S/c1-14(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/h6-9,11-14H,10H2,1-5H3/q+1
• InChIKey: LVYAFZFSZPESNQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 159015903) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cn2c(n1)Cc1c(-c3c4scc(C(C)C)c4nc[n+]3C)c(C)c3ccccc3c1-2.

What is the InChIKey of 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?

The InChIKey is LVYAFZFSZPESNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N4S/c1-14(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/h6-9,11-14H,10H2,1-5H3/q+1.

What are the key properties of 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-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium has a molecular weight of 425.58 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159015903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).