6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid

C44H57N2O3+ — CID 142509212

About 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid (PubChem CID 142509212) has the molecular formula C44H57N2O3+ and a molecular weight of 661.95 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
• PubChem CID: 142509212
• Molecular Formula: C44H57N2O3+
• Molecular Weight: 661.95 g/mol
• Exact Mass: 661.44
• IUPAC Name: 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
• SMILES: CC(=O)CCCCC[N+]1=C(/C=C/C2=C(C)/C(=C/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C44H56N2O3/c1-32(47)18-9-7-15-30-45-38-23-13-11-21-36(38)43(3,4)40(45)28-26-34-19-17-20-35(33(34)2)27-29-41-44(5,6)37-22-12-14-24-39(37)46(41)31-16-8-10-25-42(48)49/h11-14,21-24,26-29H,7-10,15-20,25,30-31H2,1-6H3/p+1
• InChIKey: DONNVDARHZGALY-UHFFFAOYSA-O
• XLogP: 10.52
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.95
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid?

The IUPAC name of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid (CID 142509212) is 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid is CC(=O)CCCCC[N+]1=C(/C=C/C2=C(C)/C(=C/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid?

The InChIKey is DONNVDARHZGALY-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H56N2O3/c1-32(47)18-9-7-15-30-45-38-23-13-11-21-36(38)43(3,4)40(45)28-26-34-19-17-20-35(33(34)2)27-29-41-44(5,6)37-22-12-14-24-39(37)46(41)31-16-8-10-25-42(48)49/h11-14,21-24,26-29H,7-10,15-20,25,30-31H2,1-6H3/p+1.

What are the key properties of 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid?

6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid has a molecular weight of 661.95 g/mol, XLogP of 10.52, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid is sourced from PubChem (CID 142509212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).