(2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole

C29H35N2O2S+ — CID 18721208

About (2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole

(2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole (PubChem CID 18721208) has the molecular formula C29H35N2O2S+ and a molecular weight of 475.68 g/mol. Its IUPAC name is (2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole.

Molecular Properties

• Compound Name: (2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole
• PubChem CID: 18721208
• Molecular Formula: C29H35N2O2S+
• Molecular Weight: 475.68 g/mol
• Exact Mass: 475.24
• IUPAC Name: (2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole
• SMILES: Cc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C1=[N+](C)c3ccc(S(C)(=O)=O)cc3C1(C)C)N2C
• InChI: InChI=1S/C29H35N2O2S/c1-20-14-16-24-22(18-20)28(2,3)26(30(24)6)12-10-9-11-13-27-29(4,5)23-19-21(34(8,32)33)15-17-25(23)31(27)7/h9-19H,1-8H3/q+1
• InChIKey: RVNIBFQUSDGSFB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 40.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.68
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole?

The IUPAC name of (2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole (CID 18721208) is (2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole.

What is the SMILES notation for (2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole?

The canonical SMILES for (2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole is Cc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C1=[N+](C)c3ccc(S(C)(=O)=O)cc3C1(C)C)N2C.

What is the InChIKey of (2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole?

The InChIKey is RVNIBFQUSDGSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N2O2S/c1-20-14-16-24-22(18-20)28(2,3)26(30(24)6)12-10-9-11-13-27-29(4,5)23-19-21(34(8,32)33)15-17-25(23)31(27)7/h9-19H,1-8H3/q+1.

What are the key properties of (2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole?

(2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole has a molecular weight of 475.68 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole is sourced from PubChem (CID 18721208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).