triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate

C36H49N3O6S2 — CID 162083858

About triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate

triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate (PubChem CID 162083858) has the molecular formula C36H49N3O6S2 and a molecular weight of 683.94 g/mol. Its IUPAC name is triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate.

Molecular Properties

• Compound Name: triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate
• PubChem CID: 162083858
• Molecular Formula: C36H49N3O6S2
• Molecular Weight: 683.94 g/mol
• Exact Mass: 683.31
• IUPAC Name: triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate
• SMILES: CC(C=CC=C1N(C)c2ccc(S(=O)(=O)[O-])cc2C1(C)C)=CC=CC1=[N+](C)c2ccc(SOO[O-])cc2C1(C)C.CC[NH+](CC)CC
• InChI: InChI=1S/C30H34N2O6S2.C6H15N/c1-20(10-8-12-27-29(2,3)23-18-21(39-38-37-33)14-16-25(23)31(27)6)11-9-13-28-30(4,5)24-19-22(40(34,35)36)15-17-26(24)32(28)7;1-4-7(5-2)6-3/h8-19H,1-7H3,(H-,33,34,35,36);4-6H2,1-3H3
• InChIKey: NJJUIRJQVDNDGP-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 109.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.94
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate?

The IUPAC name of triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate (CID 162083858) is triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate.

What is the SMILES notation for triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate?

The canonical SMILES for triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate is CC(C=CC=C1N(C)c2ccc(S(=O)(=O)[O-])cc2C1(C)C)=CC=CC1=[N+](C)c2ccc(SOO[O-])cc2C1(C)C.CC[NH+](CC)CC.

What is the InChIKey of triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate?

The InChIKey is NJJUIRJQVDNDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6S2.C6H15N/c1-20(10-8-12-27-29(2,3)23-18-21(39-38-37-33)14-16-25(23)31(27)6)11-9-13-28-30(4,5)24-19-22(40(34,35)36)15-17-26(24)32(28)7;1-4-7(5-2)6-3/h8-19H,1-7H3,(H-,33,34,35,36);4-6H2,1-3H3.

What are the key properties of triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate?

triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate has a molecular weight of 683.94 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for triethylazanium;1,3,3-trimethyl-2-[4-methyl-7-(1,3,3-trimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonate is sourced from PubChem (CID 162083858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).