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

C43H45N4O10S2+ — CID 73222610

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

2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 73222610) has the molecular formula C43H45N4O10S2+ and a molecular weight of 841.98 g/mol. Its IUPAC name is 2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid
• PubChem CID: 73222610
• Molecular Formula: C43H45N4O10S2+
• Molecular Weight: 841.98 g/mol
• Exact Mass: 841.26
• IUPAC Name: 2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid
• SMILES: CN(C)c1ccc2cccc3c(=CC=CC=CC4=[N+](CCCCCC(=O)ON5C(=O)CCC5=O)c5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5C4(C)C)n(C)c1c23
• InChI: InChI=1S/C43H44N4O10S2/c1-43(2)36(16-9-6-8-15-32-30-14-12-13-27-18-20-34(44(3)4)42(40(27)30)45(32)5)46(24-11-7-10-17-39(50)57-47-37(48)22-23-38(47)49)33-21-19-29-31(41(33)43)25-28(58(51,52)53)26-35(29)59(54,55)56/h6,8-9,12-16,18-21,25-26H,7,10-11,17,22-24H2,1-5H3,(H-,51,52,53,54,55,56)/p+1
• InChIKey: ADPWTJFWEAJJEF-UHFFFAOYSA-O
• XLogP: 5.90
• TPSA: 183.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.98
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid (CID 73222610) is 2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid.

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

The canonical SMILES for 2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid is CN(C)c1ccc2cccc3c(=CC=CC=CC4=[N+](CCCCCC(=O)ON5C(=O)CCC5=O)c5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5C4(C)C)n(C)c1c23.

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

The InChIKey is ADPWTJFWEAJJEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H44N4O10S2/c1-43(2)36(16-9-6-8-15-32-30-14-12-13-27-18-20-34(44(3)4)42(40(27)30)45(32)5)46(24-11-7-10-17-39(50)57-47-37(48)22-23-38(47)49)33-21-19-29-31(41(33)43)25-28(58(51,52)53)26-35(29)59(54,55)56/h6,8-9,12-16,18-21,25-26H,7,10-11,17,22-24H2,1-5H3,(H-,51,52,53,54,55,56)/p+1.

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

2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 841.98 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 73222610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).