trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide

C17H28Br2N2O3S — CID 166048355

About trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide

trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide (PubChem CID 166048355) has the molecular formula C17H28Br2N2O3S and a molecular weight of 500.30 g/mol. Its IUPAC name is trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide.

Molecular Properties

• Compound Name: trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide
• PubChem CID: 166048355
• Molecular Formula: C17H28Br2N2O3S
• Molecular Weight: 500.30 g/mol
• Exact Mass: 498.02
• IUPAC Name: trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide
• SMILES: CC1=[N+](CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc2C1(C)C.[Br-].[Br-]
• InChI: InChI=1S/C17H27N2O3S.2BrH/c1-13-17(2,3)15-12-14(23(20,21)22)8-9-16(15)18(13)10-7-11-19(4,5)6;;/h8-9,12H,7,10-11H2,1-6H3;2*1H/q+1;;/p-1
• InChIKey: QVLXITJJQLNXSQ-UHFFFAOYSA-M
• XLogP: -3.57
• TPSA: 57.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.30
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide?

The IUPAC name of trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide (CID 166048355) is trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide.

What is the SMILES notation for trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide?

The canonical SMILES for trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide is CC1=[N+](CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc2C1(C)C.[Br-].[Br-].

What is the InChIKey of trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide?

The InChIKey is QVLXITJJQLNXSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27N2O3S.2BrH/c1-13-17(2,3)15-12-14(23(20,21)22)8-9-16(15)18(13)10-7-11-19(4,5)6;;/h8-9,12H,7,10-11H2,1-6H3;2*1H/q+1;;/p-1.

What are the key properties of trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide?

trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide has a molecular weight of 500.30 g/mol, XLogP of -3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide is sourced from PubChem (CID 166048355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).