(2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

C34H37N2O2S4+ — CID 58881611

About (2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

(2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (PubChem CID 58881611) has the molecular formula C34H37N2O2S4+ and a molecular weight of 633.95 g/mol. Its IUPAC name is (2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.

Molecular Properties

• Compound Name: (2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
• PubChem CID: 58881611
• Molecular Formula: C34H37N2O2S4+
• Molecular Weight: 633.95 g/mol
• Exact Mass: 633.17
• IUPAC Name: (2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
• SMILES: COSc1ccc2c3c1CCC[NH+]3C(/C=C1/C=C3C=C(/C=C4\Sc5ccc(S(C)=O)c6c5N4CCC6)CCC3CC1)S2
• InChI: InChI=1S/C34H36N2O2S4/c1-38-41-27-11-12-28-33-25(27)5-3-15-35(33)31(39-28)19-21-7-9-23-10-8-22(18-24(23)17-21)20-32-36-16-4-6-26-30(42(2)37)14-13-29(40-32)34(26)36/h11-14,17-20,23,31H,3-10,15-16H2,1-2H3/p+1/b21-19+,32-20-
• InChIKey: NNUOXBUZFRKPEE-XAQKSHASSA-O
• XLogP: 7.35
• TPSA: 33.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.95
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?

The IUPAC name of (2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (CID 58881611) is (2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.

What is the SMILES notation for (2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?

The canonical SMILES for (2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is COSc1ccc2c3c1CCC[NH+]3C(/C=C1/C=C3C=C(/C=C4\Sc5ccc(S(C)=O)c6c5N4CCC6)CCC3CC1)S2.

What is the InChIKey of (2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?

The InChIKey is NNUOXBUZFRKPEE-XAQKSHASSA-O. The full InChI is InChI=1S/C34H36N2O2S4/c1-38-41-27-11-12-28-33-25(27)5-3-15-35(33)31(39-28)19-21-7-9-23-10-8-22(18-24(23)17-21)20-32-36-16-4-6-26-30(42(2)37)14-13-29(40-32)34(26)36/h11-14,17-20,23,31H,3-10,15-16H2,1-2H3/p+1/b21-19+,32-20-.

What are the key properties of (2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?

(2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene has a molecular weight of 633.95 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[(7E)-7-[(7-methoxysulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methylsulfinyl-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is sourced from PubChem (CID 58881611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).