ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate

C40H54N3O2+ — CID 171840851

About ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate

ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate (PubChem CID 171840851) has the molecular formula C40H54N3O2+ and a molecular weight of 608.89 g/mol. Its IUPAC name is ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate.

Molecular Properties

• Compound Name: ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate
• PubChem CID: 171840851
• Molecular Formula: C40H54N3O2+
• Molecular Weight: 608.89 g/mol
• Exact Mass: 608.42
• IUPAC Name: ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate
• SMILES: CC.CC.COC(=O)CCCCCN1/C(=C/C=C/C(C#N)=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C36H42N3O2.2C2H6/c1-35(2)28-18-9-11-20-30(28)38(5)32(35)22-14-16-27(26-37)17-15-23-33-36(3,4)29-19-10-12-21-31(29)39(33)25-13-7-8-24-34(40)41-6;2*1-2/h9-12,14-23H,7-8,13,24-25H2,1-6H3;2*1-2H3/q+1
• InChIKey: XLSNXOXMHMUPBW-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 56.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.89
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate?

The IUPAC name of ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate (CID 171840851) is ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate.

What is the SMILES notation for ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate?

The canonical SMILES for ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate is CC.CC.COC(=O)CCCCCN1/C(=C/C=C/C(C#N)=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate?

The InChIKey is XLSNXOXMHMUPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N3O2.2C2H6/c1-35(2)28-18-9-11-20-30(28)38(5)32(35)22-14-16-27(26-37)17-15-23-33-36(3,4)29-19-10-12-21-31(29)39(33)25-13-7-8-24-34(40)41-6;2*1-2/h9-12,14-23H,7-8,13,24-25H2,1-6H3;2*1-2H3/q+1;;.

What are the key properties of ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate?

ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate has a molecular weight of 608.89 g/mol, XLogP of 9.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate is sourced from PubChem (CID 171840851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).