3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane

C56H81N3O2+2 — CID 170609293

About 3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane

3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane (PubChem CID 170609293) has the molecular formula C56H81N3O2+2 and a molecular weight of 828.28 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane
• PubChem CID: 170609293
• Molecular Formula: C56H81N3O2+2
• Molecular Weight: 828.28 g/mol
• Exact Mass: 827.63
• IUPAC Name: 3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane
• SMILES: CC.CC.CCCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2c2ccc(CCC(=O)O)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C52H68N3O2.2C2H6/c1-9-10-11-12-17-36-53-45-24-15-13-22-43(45)51(2,3)47(53)33-31-40-20-18-21-41(50(40)42-29-26-39(27-30-42)28-35-49(56)57)32-34-48-52(4,5)44-23-14-16-25-46(44)54(48)37-19-38-55(6,7)8;2*1-2/h13-16,22-27,29-34H,9-12,17-21,28,35-38H2,1-8H3;2*1-2H3/q+1;;/p+1
• InChIKey: PDYDSHVBXLQIPJ-UHFFFAOYSA-O
• XLogP: 14.00
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.28
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane?

The IUPAC name of 3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane (CID 170609293) is 3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane.

What is the SMILES notation for 3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane?

The canonical SMILES for 3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane is CC.CC.CCCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2c2ccc(CCC(=O)O)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane?

The InChIKey is PDYDSHVBXLQIPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H68N3O2.2C2H6/c1-9-10-11-12-17-36-53-45-24-15-13-22-43(45)51(2,3)47(53)33-31-40-20-18-21-41(50(40)42-29-26-39(27-30-42)28-35-49(56)57)32-34-48-52(4,5)44-23-14-16-25-46(44)54(48)37-19-38-55(6,7)8;2*1-2/h13-16,22-27,29-34H,9-12,17-21,28,35-38H2,1-8H3;2*1-2H3/q+1;;/p+1.

What are the key properties of 3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane?

3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane has a molecular weight of 828.28 g/mol, XLogP of 14.00, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(3E)-2-[4-(2-carboxyethyl)phenyl]-3-[(2E)-2-(1-heptyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium;ethane is sourced from PubChem (CID 170609293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).