3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide

C41H47Br3N2O6S2 — CID 161030981

About 3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide

3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide (PubChem CID 161030981) has the molecular formula C41H47Br3N2O6S2 and a molecular weight of 967.68 g/mol. Its IUPAC name is 3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide.

Molecular Properties

• Compound Name: 3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide
• PubChem CID: 161030981
• Molecular Formula: C41H47Br3N2O6S2
• Molecular Weight: 967.68 g/mol
• Exact Mass: 964.04
• IUPAC Name: 3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide
• SMILES: CCCCC(Br)N1C(=CC=CC2=[N+](CCCCCBr)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cccc21.O=S(=O)=O.[Br-]
• InChI: InChI=1S/C41H46Br2N2O3S.BrH.O3S/c1-6-7-21-37(43)45-33-25-23-30-31(17-13-18-34(30)49(46,47)48)39(33)41(4,5)36(45)20-14-19-35-40(2,3)38-29-16-10-9-15-28(29)22-24-32(38)44(35)27-12-8-11-26-42;;1-4(2)3/h9-10,13-20,22-25,37H,6-8,11-12,21,26-27H2,1-5H3;1H
• InChIKey: FLUQYVCJFLUKKS-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 111.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.68
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide?

The IUPAC name of 3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide (CID 161030981) is 3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide.

What is the SMILES notation for 3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide?

The canonical SMILES for 3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide is CCCCC(Br)N1C(=CC=CC2=[N+](CCCCCBr)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cccc21.O=S(=O)=O.[Br-].

What is the InChIKey of 3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide?

The InChIKey is FLUQYVCJFLUKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46Br2N2O3S.BrH.O3S/c1-6-7-21-37(43)45-33-25-23-30-31(17-13-18-34(30)49(46,47)48)39(33)41(4,5)36(45)20-14-19-35-40(2,3)38-29-16-10-9-15-28(29)22-24-32(38)44(35)27-12-8-11-26-42;;1-4(2)3/h9-10,13-20,22-25,37H,6-8,11-12,21,26-27H2,1-5H3;1H;.

What are the key properties of 3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide?

3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide has a molecular weight of 967.68 g/mol, XLogP of 7.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide is sourced from PubChem (CID 161030981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).