7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C38H45N9S3+2 — CID 123714434

About 7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 123714434) has the molecular formula C38H45N9S3+2 and a molecular weight of 724.04 g/mol. Its IUPAC name is 7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 123714434
• Molecular Formula: C38H45N9S3+2
• Molecular Weight: 724.04 g/mol
• Exact Mass: 723.29
• IUPAC Name: 7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: CCN(C)c1c2c3c(sc2nc[n+]1C1CCc2c(sc4nc[n+](C5CCc6c(sc7ncnc(NC)c67)C5)c(N5CCCC5)c24)C1)CCCC3
• InChI: InChI=1S/C38H45N9S3/c1-4-44(3)37-31-24-9-5-6-10-27(24)48-35(31)42-20-46(37)22-12-14-26-29(17-22)50-36-32(26)38(45-15-7-8-16-45)47(21-43-36)23-11-13-25-28(18-23)49-34-30(25)33(39-2)40-19-41-34/h19-23H,4-18H2,1-3H3,(H,39,40,41)/q+2
• InChIKey: NQJXAWFXAJTRAP-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 77.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.04
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 123714434) is 7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCN(C)c1c2c3c(sc2nc[n+]1C1CCc2c(sc4nc[n+](C5CCc6c(sc7ncnc(NC)c67)C5)c(N5CCCC5)c24)C1)CCCC3.

What is the InChIKey of 7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is NQJXAWFXAJTRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N9S3/c1-4-44(3)37-31-24-9-5-6-10-27(24)48-35(31)42-20-46(37)22-12-14-26-29(17-22)50-36-32(26)38(45-15-7-8-16-45)47(21-43-36)23-11-13-25-28(18-23)49-34-30(25)33(39-2)40-19-41-34/h19-23H,4-18H2,1-3H3,(H,39,40,41)/q+2.

What are the key properties of 7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 724.04 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-[4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-ium-3-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123714434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).