3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium

C21H35N4OS2+ — CID 7530347

About 3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium

3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium (PubChem CID 7530347) has the molecular formula C21H35N4OS2+ and a molecular weight of 423.67 g/mol. Its IUPAC name is 3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium
• PubChem CID: 7530347
• Molecular Formula: C21H35N4OS2+
• Molecular Weight: 423.67 g/mol
• Exact Mass: 423.22
• IUPAC Name: 3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium
• SMILES: CCCCSc1nc(NCCC[NH+](C)C)c2c3c(sc2n1)CO[C@](C)(CC)C3
• InChI: InChI=1S/C21H34N4OS2/c1-6-8-12-27-20-23-18(22-10-9-11-25(4)5)17-15-13-21(3,7-2)26-14-16(15)28-19(17)24-20/h6-14H2,1-5H3,(H,22,23,24)/p+1/t21-/m1/s1
• InChIKey: KYXAJDYQBKXAKG-OAQYLSRUSA-O
• XLogP: 3.77
• TPSA: 51.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.67
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium?

The IUPAC name of 3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium (CID 7530347) is 3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium.

What is the SMILES notation for 3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium?

The canonical SMILES for 3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium is CCCCSc1nc(NCCC[NH+](C)C)c2c3c(sc2n1)CO[C@](C)(CC)C3.

What is the InChIKey of 3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium?

The InChIKey is KYXAJDYQBKXAKG-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H34N4OS2/c1-6-8-12-27-20-23-18(22-10-9-11-25(4)5)17-15-13-21(3,7-2)26-14-16(15)28-19(17)24-20/h6-14H2,1-5H3,(H,22,23,24)/p+1/t21-/m1/s1.

What are the key properties of 3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium?

3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium has a molecular weight of 423.67 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7530347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).