(2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium

C50H55N3O14S4-2 — CID 161097786

About (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium

(2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium (PubChem CID 161097786) has the molecular formula C50H55N3O14S4-2 and a molecular weight of 1050.26 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium.

Molecular Properties

• Compound Name: (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium
• PubChem CID: 161097786
• Molecular Formula: C50H55N3O14S4-2
• Molecular Weight: 1050.26 g/mol
• Exact Mass: 1049.26
• IUPAC Name: (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium
• SMILES: CCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3cc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])ccc4c3C2(C)C)c2ccc(C(=O)O)cc2)C(C)(C)c2c1cc(S(=O)(=O)[O-])c1cc(S(=O)(=O)[O-])ccc21.CC[NH+](CC)CC
• InChI: InChI=1S/C44H42N2O14S4.C6H15N/c1-7-45-34-23-36(63(55,56)57)32-21-28(61(49,50)51)15-17-30(32)40(34)43(3,4)38(45)19-13-26(25-9-11-27(12-10-25)42(47)48)14-20-39-44(5,6)41-31-18-16-29(62(52,53)54)22-33(31)37(64(58,59)60)24-35(41)46(39)8-2;1-4-7(5-2)6-3/h9-24H,7-8H2,1-6H3,(H4-,47,48,49,50,51,52,53,54,55,56,57,58,59,60);4-6H2,1-3H3/p-2
• InChIKey: UIADXSHDEISHFU-UHFFFAOYSA-L
• XLogP: 5.98
• TPSA: 276.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.26
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium?

The IUPAC name of (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium (CID 161097786) is (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium.

What is the SMILES notation for (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium?

The canonical SMILES for (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium is CCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3cc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])ccc4c3C2(C)C)c2ccc(C(=O)O)cc2)C(C)(C)c2c1cc(S(=O)(=O)[O-])c1cc(S(=O)(=O)[O-])ccc21.CC[NH+](CC)CC.

What is the InChIKey of (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium?

The InChIKey is UIADXSHDEISHFU-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H42N2O14S4.C6H15N/c1-7-45-34-23-36(63(55,56)57)32-21-28(61(49,50)51)15-17-30(32)40(34)43(3,4)38(45)19-13-26(25-9-11-27(12-10-25)42(47)48)14-20-39-44(5,6)41-31-18-16-29(62(52,53)54)22-33(31)37(64(58,59)60)24-35(41)46(39)8-2;1-4-7(5-2)6-3/h9-24H,7-8H2,1-6H3,(H4-,47,48,49,50,51,52,53,54,55,56,57,58,59,60);4-6H2,1-3H3/p-2.

What are the key properties of (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium?

(2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium has a molecular weight of 1050.26 g/mol, XLogP of 5.98, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-5-(3-ethyl-1,1-dimethyl-5,7-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-5,7-disulfonate;triethylazanium is sourced from PubChem (CID 161097786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).