6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium)

C55H85N5O11S3 — CID 71539960

About 6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium)

6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium) (PubChem CID 71539960) has the molecular formula C55H85N5O11S3 and a molecular weight of 1088.51 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium).

Molecular Properties

• Compound Name: 6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium)
• PubChem CID: 71539960
• Molecular Formula: C55H85N5O11S3
• Molecular Weight: 1088.51 g/mol
• Exact Mass: 1087.54
• IUPAC Name: 6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium)
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(c3cccc(S(=O)(=O)[O-])c3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[N+](CCCCCC(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC
• InChI: InChI=1S/C37H40N2O11S3.3C6H15N/c1-36(2)29-23-27(52(45,46)47)17-19-31(29)38(21-10-6-9-16-35(40)41)33(36)14-7-5-8-15-34-37(3,4)30-24-28(53(48,49)50)18-20-32(30)39(34)25-12-11-13-26(22-25)51(42,43)44;3*1-4-7(5-2)6-3/h5,7-8,11-15,17-20,22-24H,6,9-10,16,21H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);3*4-6H2,1-3H3
• InChIKey: SFUSAQNXNIVZCN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 231.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.51
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium)?

The IUPAC name of 6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium) (CID 71539960) is 6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium).

What is the SMILES notation for 6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium)?

The canonical SMILES for 6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium) is CC1(C)C(/C=C/C=C/C=C2/N(c3cccc(S(=O)(=O)[O-])c3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[N+](CCCCCC(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.

What is the InChIKey of 6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium)?

The InChIKey is SFUSAQNXNIVZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O11S3.3C6H15N/c1-36(2)29-23-27(52(45,46)47)17-19-31(29)38(21-10-6-9-16-35(40)41)33(36)14-7-5-8-15-34-37(3,4)30-24-28(53(48,49)50)18-20-32(30)39(34)25-12-11-13-26(22-25)51(42,43)44;3*1-4-7(5-2)6-3/h5,7-8,11-15,17-20,22-24H,6,9-10,16,21H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);3*4-6H2,1-3H3.

What are the key properties of 6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium)?

6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium) has a molecular weight of 1088.51 g/mol, XLogP of 4.00, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoate;tris(triethylazanium) is sourced from PubChem (CID 71539960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).