6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide

C51H55N4O3+ — CID 163339112

About 6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide

6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide (PubChem CID 163339112) has the molecular formula C51H55N4O3+ and a molecular weight of 772.03 g/mol. Its IUPAC name is 6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
• PubChem CID: 163339112
• Molecular Formula: C51H55N4O3+
• Molecular Weight: 772.03 g/mol
• Exact Mass: 771.43
• IUPAC Name: 6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
• SMILES: C[N+]1=C(/C=C/C2=C/C(=C\C=C3\N(CCCCCC(=O)NCCN4C(=O)C=CC4=O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C51H54N4O3/c1-50(2)43(53(5)41-25-23-37-16-8-10-18-39(37)48(41)50)27-21-35-14-13-15-36(34-35)22-28-44-51(3,4)49-40-19-11-9-17-38(40)24-26-42(49)54(44)32-12-6-7-20-45(56)52-31-33-55-46(57)29-30-47(55)58/h8-11,16-19,21-30,34H,6-7,12-15,20,31-33H2,1-5H3/p+1
• InChIKey: BLKNJJALHLBIHY-UHFFFAOYSA-O
• XLogP: 9.88
• TPSA: 72.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.03
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide?

The IUPAC name of 6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide (CID 163339112) is 6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide.

What is the SMILES notation for 6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide?

The canonical SMILES for 6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide is C[N+]1=C(/C=C/C2=C/C(=C\C=C3\N(CCCCCC(=O)NCCN4C(=O)C=CC4=O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide?

The InChIKey is BLKNJJALHLBIHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H54N4O3/c1-50(2)43(53(5)41-25-23-37-16-8-10-18-39(37)48(41)50)27-21-35-14-13-15-36(34-35)22-28-44-51(3,4)49-40-19-11-9-17-38(40)24-26-42(49)54(44)32-12-6-7-20-45(56)52-31-33-55-46(57)29-30-47(55)58/h8-11,16-19,21-30,34H,6-7,12-15,20,31-33H2,1-5H3/p+1.

What are the key properties of 6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide?

6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide has a molecular weight of 772.03 g/mol, XLogP of 9.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide is sourced from PubChem (CID 163339112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).