(2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

C45H60N4O8PS2+ — CID 10170049

About (2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

(2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 10170049) has the molecular formula C45H60N4O8PS2+ and a molecular weight of 880.10 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• PubChem CID: 10170049
• Molecular Formula: C45H60N4O8PS2+
• Molecular Weight: 880.10 g/mol
• Exact Mass: 879.36
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCOP(OCCC#N)N(C(C)C)C(C)C)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C45H59N4O8PS2/c1-10-47-39-25-24-35-36(30-34(59(50,51)52)31-40(35)60(53,54)55)43(39)45(8,9)42(47)23-14-11-13-22-41-44(6,7)37-20-15-16-21-38(37)48(41)27-17-12-18-28-56-58(57-29-19-26-46)49(32(2)3)33(4)5/h11,13-16,20-25,30-33H,10,12,17-19,27-29H2,1-9H3,(H-,50,51,52,53,54,55)/p+1
• InChIKey: JRJAZRLQQYYODH-UHFFFAOYSA-O
• XLogP: 9.99
• TPSA: 160.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.10
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 (2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (CID 10170049) is (2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCOP(OCCC#N)N(C(C)C)C(C)C)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The InChIKey is JRJAZRLQQYYODH-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H59N4O8PS2/c1-10-47-39-25-24-35-36(30-34(59(50,51)52)31-40(35)60(53,54)55)43(39)45(8,9)42(47)23-14-11-13-22-41-44(6,7)37-20-15-16-21-38(37)48(41)27-17-12-18-28-56-58(57-29-19-26-46)49(32(2)3)33(4)5/h11,13-16,20-25,30-33H,10,12,17-19,27-29H2,1-9H3,(H-,50,51,52,53,54,55)/p+1.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

(2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 880.10 g/mol, XLogP of 9.99, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 10170049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).