(2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate

C75H91N6O11S+ — CID 163511360

About (2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate

(2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 163511360) has the molecular formula C75H91N6O11S+ and a molecular weight of 1284.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 163511360
• Molecular Formula: C75H91N6O11S+
• Molecular Weight: 1284.65 g/mol
• Exact Mass: 1283.65
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: CCN1C(=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C38H45N3O7S.C37H46N3O4/c1-7-39-30-19-17-26(2)24-28(30)37(3,4)32(39)14-10-8-11-15-33-38(5,6)29-25-27(49(45,46)47)18-20-31(29)40(33)23-13-9-12-16-36(44)48-41-34(42)21-22-35(41)43;1-8-38-29-18-16-25(2)23-27(29)36(4,5)31(38)13-12-14-32-37(6,7)28-24-26(3)17-19-30(28)39(32)22-11-9-10-15-35(43)44-40-33(41)20-21-34(40)42/h8,10-11,14-15,17-20,24-25H,7,9,12-13,16,21-23H2,1-6H3;12-14,16-19,23-24H,8-11,15,20-22H2,1-7H3/q;+1
• InChIKey: YXEXMRVOTKAJLC-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 197.06 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.65
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 (2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 163511360) is (2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate is CCN1C(=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is YXEXMRVOTKAJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O7S.C37H46N3O4/c1-7-39-30-19-17-26(2)24-28(30)37(3,4)32(39)14-10-8-11-15-33-38(5,6)29-25-27(49(45,46)47)18-20-31(29)40(33)23-13-9-12-16-36(44)48-41-34(42)21-22-35(41)43;1-8-38-29-18-16-25(2)23-27(29)36(4,5)31(38)13-12-14-32-37(6,7)28-24-26(3)17-19-30(28)39(32)22-11-9-10-15-35(43)44-40-33(41)20-21-34(40)42/h8,10-11,14-15,17-20,24-25H,7,9,12-13,16,21-23H2,1-6H3;12-14,16-19,23-24H,8-11,15,20-22H2,1-7H3/q;+1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?

(2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 1284.65 g/mol, XLogP of 13.36, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 163511360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).