dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium

C16H27N5S2+2 — CID 2033253

About dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium

dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium (PubChem CID 2033253) has the molecular formula C16H27N5S2+2 and a molecular weight of 353.56 g/mol. Its IUPAC name is dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium
• PubChem CID: 2033253
• Molecular Formula: C16H27N5S2+2
• Molecular Weight: 353.56 g/mol
• Exact Mass: 353.17
• IUPAC Name: dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium
• SMILES: CSc1nc(NCCC[NH+](C)C)c2c3c(sc2n1)C[NH+](C)CC3
• InChI: InChI=1S/C16H25N5S2/c1-20(2)8-5-7-17-14-13-11-6-9-21(3)10-12(11)23-15(13)19-16(18-14)22-4/h5-10H2,1-4H3,(H,17,18,19)/p+2
• InChIKey: KGPKUNOMVCRWSY-UHFFFAOYSA-P
• XLogP: -0.07
• TPSA: 46.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.56
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium?

The IUPAC name of dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium (CID 2033253) is dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium.

What is the SMILES notation for dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium?

The canonical SMILES for dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium is CSc1nc(NCCC[NH+](C)C)c2c3c(sc2n1)C[NH+](C)CC3.

What is the InChIKey of dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium?

The InChIKey is KGPKUNOMVCRWSY-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H25N5S2/c1-20(2)8-5-7-17-14-13-11-6-9-21(3)10-12(11)23-15(13)19-16(18-14)22-4/h5-10H2,1-4H3,(H,17,18,19)/p+2.

What are the key properties of dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium?

dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium has a molecular weight of 353.56 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium is sourced from PubChem (CID 2033253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).