(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate

C42H44N3O4+ — CID 171028830

About (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate (PubChem CID 171028830) has the molecular formula C42H44N3O4+ and a molecular weight of 654.83 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate
• PubChem CID: 171028830
• Molecular Formula: C42H44N3O4+
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.33
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate
• SMILES: C[N+]1=C(/C=C\C=C2\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C42H44N3O4/c1-41(2)34(43(5)32-23-21-28-14-8-10-16-30(28)39(32)41)18-13-19-35-42(3,4)40-31-17-11-9-15-29(31)22-24-33(40)44(35)27-12-6-7-20-38(48)49-45-36(46)25-26-37(45)47/h8-11,13-19,21-24H,6-7,12,20,25-27H2,1-5H3/q+1
• InChIKey: MLTQHYXPKJXNSU-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 69.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate (CID 171028830) is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate is C[N+]1=C(/C=C\C=C2\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate?

The InChIKey is MLTQHYXPKJXNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N3O4/c1-41(2)34(43(5)32-23-21-28-14-8-10-16-30(28)39(32)41)18-13-19-35-42(3,4)40-31-17-11-9-15-29(31)22-24-33(40)44(35)27-12-6-7-20-38(48)49-45-36(46)25-26-37(45)47/h8-11,13-19,21-24H,6-7,12,20,25-27H2,1-5H3/q+1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate has a molecular weight of 654.83 g/mol, XLogP of 8.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate is sourced from PubChem (CID 171028830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).