(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen

C66H105N2+ — CID 162134627

About (2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen

(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen (PubChem CID 162134627) has the molecular formula C66H105N2+ and a molecular weight of 926.58 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen
• PubChem CID: 162134627
• Molecular Formula: C66H105N2+
• Molecular Weight: 926.58 g/mol
• Exact Mass: 925.83
• IUPAC Name: (2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen
• SMILES: C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C65H57N2.CH4.22H2/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-31-33-35-44-54-66-59-49-43-42-48-58(59)64(3,4)61(66)50-38-37-39-51-62-65(5,6)63-57-47-41-40-46-56(57)52-53-60(63)67(62)55-45-36-34-32-29-20-18-16-14-12-10-8-2;;;;;;;;;;;;;;;;;;;;;;;/h1,37-43,46-53H,8,10,12,14,16,18,20,29,32,34,36,45,55H2,2-6H3;1H4;22*1H/q+1
• InChIKey: ZJCMFARMSWGKFS-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.58
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen?

The IUPAC name of (2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen (CID 162134627) is (2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen?

The canonical SMILES for (2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen?

The InChIKey is ZJCMFARMSWGKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H57N2.CH4.22H2/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-31-33-35-44-54-66-59-49-43-42-48-58(59)64(3,4)61(66)50-38-37-39-51-62-65(5,6)63-57-47-41-40-46-56(57)52-53-60(63)67(62)55-45-36-34-32-29-20-18-16-14-12-10-8-2;;;;;;;;;;;;;;;;;;;;;;;/h1,37-43,46-53H,8,10,12,14,16,18,20,29,32,34,36,45,55H2,2-6H3;1H4;22*1H/q+1;;;;;;;;;;;;;;;;;;;;;;;.

What are the key properties of (2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen?

(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen has a molecular weight of 926.58 g/mol, XLogP of 18.38, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen is sourced from PubChem (CID 162134627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).