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

C49H62N4O8PS2+ — CID 11996739

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

(2E)-2-[(2E,4E)-5-[3-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 11996739) has the molecular formula C49H62N4O8PS2+ and a molecular weight of 930.16 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[3-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-1,1-dimethylbenzo[e]indol-3-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-[3-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• PubChem CID: 11996739
• Molecular Formula: C49H62N4O8PS2+
• Molecular Weight: 930.16 g/mol
• Exact Mass: 929.37
• IUPAC Name: (2E)-2-[(2E,4E)-5-[3-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-1,1-dimethylbenzo[e]indol-3-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)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C49H61N4O8PS2/c1-10-51-41-27-25-39-40(32-37(63(54,55)56)33-43(39)64(57,58)59)47(41)48(6,7)44(51)22-13-11-14-23-45-49(8,9)46-38-21-16-15-20-36(38)24-26-42(46)52(45)29-17-12-18-30-60-62(61-31-19-28-50)53(34(2)3)35(4)5/h11,13-16,20-27,32-35H,10,12,17-19,29-31H2,1-9H3,(H-,54,55,56,57,58,59)/p+1
• InChIKey: ZDBOQFYZPHTURN-UHFFFAOYSA-O
• XLogP: 11.14
• TPSA: 160.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.16
LogP ≤ 5	11.14
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-[3-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-1,1-dimethylbenzo[e]indol-3-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-[3-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (CID 11996739) is (2E)-2-[(2E,4E)-5-[3-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-1,1-dimethylbenzo[e]indol-3-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-[3-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-1,1-dimethylbenzo[e]indol-3-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-[3-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-1,1-dimethylbenzo[e]indol-3-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)c3ccc4ccccc4c3C2(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-[3-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The InChIKey is ZDBOQFYZPHTURN-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H61N4O8PS2/c1-10-51-41-27-25-39-40(32-37(63(54,55)56)33-43(39)64(57,58)59)47(41)48(6,7)44(51)22-13-11-14-23-45-49(8,9)46-38-21-16-15-20-36(38)24-26-42(46)52(45)29-17-12-18-30-60-62(61-31-19-28-50)53(34(2)3)35(4)5/h11,13-16,20-27,32-35H,10,12,17-19,29-31H2,1-9H3,(H-,54,55,56,57,58,59)/p+1.

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

(2E)-2-[(2E,4E)-5-[3-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 930.16 g/mol, XLogP of 11.14, 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-[3-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 11996739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).