(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride

C49H52ClN3O4 — CID 155905907

About (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride

(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride (PubChem CID 155905907) has the molecular formula C49H52ClN3O4 and a molecular weight of 782.42 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride
• PubChem CID: 155905907
• Molecular Formula: C49H52ClN3O4
• Molecular Weight: 782.42 g/mol
• Exact Mass: 781.36
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride
• SMILES: C[N+]1=C(/C=C/C2=C/C(=C\C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.[Cl-]
• InChI: InChI=1S/C49H52N3O4.ClH/c1-48(2)41(50(5)39-25-23-35-16-8-10-18-37(35)46(39)48)27-21-33-14-13-15-34(32-33)22-28-42-49(3,4)47-38-19-11-9-17-36(38)24-26-40(47)51(42)31-12-6-7-20-45(55)56-52-43(53)29-30-44(52)54;/h8-11,16-19,21-28,32H,6-7,12-15,20,29-31H2,1-5H3;1H/q+1;/p-1
• InChIKey: HARMKMBOKRXZQK-UHFFFAOYSA-M
• XLogP: 7.45
• TPSA: 69.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.42
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride (CID 155905907) is (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride is C[N+]1=C(/C=C/C2=C/C(=C\C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.[Cl-].

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride?

The InChIKey is HARMKMBOKRXZQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H52N3O4.ClH/c1-48(2)41(50(5)39-25-23-35-16-8-10-18-37(35)46(39)48)27-21-33-14-13-15-34(32-33)22-28-42-49(3,4)47-38-19-11-9-17-36(38)24-26-40(47)51(42)31-12-6-7-20-45(55)56-52-43(53)29-30-44(52)54;/h8-11,16-19,21-28,32H,6-7,12-15,20,29-31H2,1-5H3;1H/q+1;/p-1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride?

(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride has a molecular weight of 782.42 g/mol, XLogP of 7.45, 10 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-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride is sourced from PubChem (CID 155905907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).