2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium

C31H33N2O6S2+ — CID 72530923

About 2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium

2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium (PubChem CID 72530923) has the molecular formula C31H33N2O6S2+ and a molecular weight of 593.75 g/mol. Its IUPAC name is 2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium
• PubChem CID: 72530923
• Molecular Formula: C31H33N2O6S2+
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.18
• IUPAC Name: 2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium
• SMILES: CC1(C)C(=CC=CC=CC2=[N+](CSOOO)c3ccc4ccccc4c3C2(C)C)N(CSOOO)c2ccccc21
• InChI: InChI=1S/C31H32N2O6S2/c1-30(2)24-14-10-11-15-25(24)32(20-40-38-36-34)27(30)16-6-5-7-17-28-31(3,4)29-23-13-9-8-12-22(23)18-19-26(29)33(28)21-41-39-37-35/h5-19H,20-21H2,1-4H3,(H-,34,35)/p+1
• InChIKey: OCODBGPEAHPKKV-UHFFFAOYSA-O
• XLogP: 8.06
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium?

The IUPAC name of 2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium (CID 72530923) is 2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium.

What is the SMILES notation for 2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium?

The canonical SMILES for 2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium is CC1(C)C(=CC=CC=CC2=[N+](CSOOO)c3ccc4ccccc4c3C2(C)C)N(CSOOO)c2ccccc21.

What is the InChIKey of 2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium?

The InChIKey is OCODBGPEAHPKKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32N2O6S2/c1-30(2)24-14-10-11-15-25(24)32(20-40-38-36-34)27(30)16-6-5-7-17-28-31(3,4)29-23-13-9-8-12-22(23)18-19-26(29)33(28)21-41-39-37-35/h5-19H,20-21H2,1-4H3,(H-,34,35)/p+1.

What are the key properties of 2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium?

2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium has a molecular weight of 593.75 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3,3-dimethyl-1-(trioxidanylsulfanylmethyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(trioxidanylsulfanylmethyl)benzo[e]indol-3-ium is sourced from PubChem (CID 72530923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).