N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid

C49H62BN4O2+ — CID 176763238

About N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid

N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid (PubChem CID 176763238) has the molecular formula C49H62BN4O2+ and a molecular weight of 749.87 g/mol. Its IUPAC name is N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid
• PubChem CID: 176763238
• Molecular Formula: C49H62BN4O2+
• Molecular Weight: 749.87 g/mol
• Exact Mass: 749.50
• IUPAC Name: N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid
• SMILES: CB(O)NCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C49H61BN4O2/c1-48(2)43(53(6)41-32-30-37-23-16-18-25-39(37)46(41)48)27-13-8-7-9-14-28-44-49(3,4)47-40-26-19-17-24-38(40)31-33-42(47)54(44)36-22-12-15-29-45(55)51-34-20-10-11-21-35-52-50(5)56/h7-9,13-14,16-19,23-28,30-33,52,56H,10-12,15,20-22,29,34-36H2,1-6H3/p+1
• InChIKey: GMQLJQOMSYIOMG-UHFFFAOYSA-O
• XLogP: 10.29
• TPSA: 67.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.87
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid?

The IUPAC name of N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid (CID 176763238) is N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid.

What is the SMILES notation for N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid?

The canonical SMILES for N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid is CB(O)NCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid?

The InChIKey is GMQLJQOMSYIOMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H61BN4O2/c1-48(2)43(53(6)41-32-30-37-23-16-18-25-39(37)46(41)48)27-13-8-7-9-14-28-44-49(3,4)47-40-26-19-17-24-38(40)31-33-42(47)54(44)36-22-12-15-29-45(55)51-34-20-10-11-21-35-52-50(5)56/h7-9,13-14,16-19,23-28,30-33,52,56H,10-12,15,20-22,29,34-36H2,1-6H3/p+1.

What are the key properties of N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid?

N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid has a molecular weight of 749.87 g/mol, XLogP of 10.29, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid is sourced from PubChem (CID 176763238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).