2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol

C51H59N2O2+ — CID 59922185

About 2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol

2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol (PubChem CID 59922185) has the molecular formula C51H59N2O2+ and a molecular weight of 732.04 g/mol. Its IUPAC name is 2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol
• PubChem CID: 59922185
• Molecular Formula: C51H59N2O2+
• Molecular Weight: 732.04 g/mol
• Exact Mass: 731.46
• IUPAC Name: 2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol
• SMILES: CCc1cc(C)cc(Cc2cc(C)cc(CC)c2OC2=C(C=CC3=[N+](C)c4ccccc4C3(C)C)CCCC2=CC=C2N(C)c3ccccc3C2(C)C)c1O
• InChI: InChI=1S/C51H58N2O2/c1-11-35-28-33(3)30-39(47(35)54)32-40-31-34(4)29-36(12-2)48(40)55-49-37(24-26-45-50(5,6)41-20-13-15-22-43(41)52(45)9)18-17-19-38(49)25-27-46-51(7,8)42-21-14-16-23-44(42)53(46)10/h13-16,20-31H,11-12,17-19,32H2,1-10H3/p+1
• InChIKey: ASGDFNZVKJPUOD-UHFFFAOYSA-O
• XLogP: 12.04
• TPSA: 35.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.04
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol?

The IUPAC name of 2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol (CID 59922185) is 2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol.

What is the SMILES notation for 2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol?

The canonical SMILES for 2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol is CCc1cc(C)cc(Cc2cc(C)cc(CC)c2OC2=C(C=CC3=[N+](C)c4ccccc4C3(C)C)CCCC2=CC=C2N(C)c3ccccc3C2(C)C)c1O.

What is the InChIKey of 2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol?

The InChIKey is ASGDFNZVKJPUOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H58N2O2/c1-11-35-28-33(3)30-39(47(35)54)32-40-31-34(4)29-36(12-2)48(40)55-49-37(24-26-45-50(5,6)41-20-13-15-22-43(41)52(45)9)18-17-19-38(49)25-27-46-51(7,8)42-21-14-16-23-44(42)53(46)10/h13-16,20-31H,11-12,17-19,32H2,1-10H3/p+1.

What are the key properties of 2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol?

2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol has a molecular weight of 732.04 g/mol, XLogP of 12.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-[[3-ethyl-5-methyl-2-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-methylphenol is sourced from PubChem (CID 59922185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).