2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid

C45H48N5O9S2+ — CID 135437084

About 2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid

2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 135437084) has the molecular formula C45H48N5O9S2+ and a molecular weight of 867.04 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid
• PubChem CID: 135437084
• Molecular Formula: C45H48N5O9S2+
• Molecular Weight: 867.04 g/mol
• Exact Mass: 866.29
• IUPAC Name: 2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid
• SMILES: CN(C)c1ccc2c3c1cccc3/c(=C\C=C\C=C\C1=[N+](CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C1(C)C)n2C
• InChI: InChI=1S/C45H47N5O9S2/c1-45(2)39(16-9-6-8-15-35-32-14-12-13-31-34(47(3)4)20-21-36(43(31)32)48(35)5)49(25-11-7-10-17-40(51)46-24-26-50-41(52)22-23-42(50)53)37-19-18-30-33(44(37)45)27-29(60(54,55)56)28-38(30)61(57,58)59/h6,8-9,12-16,18-23,27-28H,7,10-11,17,24-26H2,1-5H3,(H2-,46,51,54,55,56,57,58,59)/p+1
• InChIKey: DVMXOCCPAZHPPI-UHFFFAOYSA-O
• XLogP: 5.33
• TPSA: 186.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.04
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid?

The IUPAC name of 2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid (CID 135437084) is 2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid?

The canonical SMILES for 2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid is CN(C)c1ccc2c3c1cccc3/c(=C\C=C\C=C\C1=[N+](CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C1(C)C)n2C.

What is the InChIKey of 2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid?

The InChIKey is DVMXOCCPAZHPPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H47N5O9S2/c1-45(2)39(16-9-6-8-15-35-32-14-12-13-31-34(47(3)4)20-21-36(43(31)32)48(35)5)49(25-11-7-10-17-40(51)46-24-26-50-41(52)22-23-42(50)53)37-19-18-30-33(44(37)45)27-29(60(54,55)56)28-38(30)61(57,58)59/h6,8-9,12-16,18-23,27-28H,7,10-11,17,24-26H2,1-5H3,(H2-,46,51,54,55,56,57,58,59)/p+1.

What are the key properties of 2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid?

2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 867.04 g/mol, XLogP of 5.33, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 135437084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).