2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate

C37H47BrN2O5S — CID 91869495

About 2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate

2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate (PubChem CID 91869495) has the molecular formula C37H47BrN2O5S and a molecular weight of 711.76 g/mol. Its IUPAC name is 2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate
• PubChem CID: 91869495
• Molecular Formula: C37H47BrN2O5S
• Molecular Weight: 711.76 g/mol
• Exact Mass: 710.24
• IUPAC Name: 2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate
• SMILES: COc1cc2c(cc1C)N(C)C(=CC=C1CCCC(C=CC3=[N+](C)c4cc(C)c(OC)cc4C3(C)C)=C1Br)C2(C)C.CS(=O)(=O)[O-]
• InChI: InChI=1S/C36H44BrN2O2.CH4O3S/c1-22-18-28-26(20-30(22)40-9)35(3,4)32(38(28)7)16-14-24-12-11-13-25(34(24)37)15-17-33-36(5,6)27-21-31(41-10)23(2)19-29(27)39(33)8;1-5(2,3)4/h14-21H,11-13H2,1-10H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: ARIJGBPVRGDBBE-UHFFFAOYSA-M
• XLogP: 8.12
• TPSA: 81.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.76
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate?

The IUPAC name of 2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate (CID 91869495) is 2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate.

What is the SMILES notation for 2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate?

The canonical SMILES for 2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate is COc1cc2c(cc1C)N(C)C(=CC=C1CCCC(C=CC3=[N+](C)c4cc(C)c(OC)cc4C3(C)C)=C1Br)C2(C)C.CS(=O)(=O)[O-].

What is the InChIKey of 2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate?

The InChIKey is ARIJGBPVRGDBBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H44BrN2O2.CH4O3S/c1-22-18-28-26(20-30(22)40-9)35(3,4)32(38(28)7)16-14-24-12-11-13-25(34(24)37)15-17-33-36(5,6)27-21-31(41-10)23(2)19-29(27)39(33)8;1-5(2,3)4/h14-21H,11-13H2,1-10H3;1H3,(H,2,3,4)/q+1;/p-1.

What are the key properties of 2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate?

2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate has a molecular weight of 711.76 g/mol, XLogP of 8.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-bromo-3-[2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole;methanesulfonate is sourced from PubChem (CID 91869495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).