2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium

C43H53N2O+ — CID 46783890

About 2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium

2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium (PubChem CID 46783890) has the molecular formula C43H53N2O+ and a molecular weight of 613.91 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium
• PubChem CID: 46783890
• Molecular Formula: C43H53N2O+
• Molecular Weight: 613.91 g/mol
• Exact Mass: 613.42
• IUPAC Name: 2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium
• SMILES: CCCCOc1ccc(C2=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CC(C)C/C2=C\C=C2\N(C)C3=C(C=CCC3)C2(C)C)cc1
• InChI: InChI=1S/C43H53N2O/c1-9-10-27-46-34-23-19-31(20-24-34)41-32(21-25-39-42(3,4)35-15-11-13-17-37(35)44(39)7)28-30(2)29-33(41)22-26-40-43(5,6)36-16-12-14-18-38(36)45(40)8/h11-13,15-17,19-26,30H,9-10,14,18,27-29H2,1-8H3/q+1
• InChIKey: BTYNPLRGRQXTEO-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.91
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium?

The IUPAC name of 2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium (CID 46783890) is 2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium.

What is the SMILES notation for 2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium?

The canonical SMILES for 2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium is CCCCOc1ccc(C2=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CC(C)C/C2=C\C=C2\N(C)C3=C(C=CCC3)C2(C)C)cc1.

What is the InChIKey of 2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium?

The InChIKey is BTYNPLRGRQXTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N2O/c1-9-10-27-46-34-23-19-31(20-24-34)41-32(21-25-39-42(3,4)35-15-11-13-17-37(35)44(39)7)28-30(2)29-33(41)22-26-40-43(5,6)36-16-12-14-18-38(36)45(40)8/h11-13,15-17,19-26,30H,9-10,14,18,27-29H2,1-8H3/q+1.

What are the key properties of 2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium?

2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium has a molecular weight of 613.91 g/mol, XLogP of 10.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-2-(4-butoxyphenyl)-5-methyl-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium is sourced from PubChem (CID 46783890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).