6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide

C40H45N4O+ — CID 165412864

About 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide

6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide (PubChem CID 165412864) has the molecular formula C40H45N4O+ and a molecular weight of 597.83 g/mol. Its IUPAC name is 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide.

Molecular Properties

• Compound Name: 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide
• PubChem CID: 165412864
• Molecular Formula: C40H45N4O+
• Molecular Weight: 597.83 g/mol
• Exact Mass: 597.36
• IUPAC Name: 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide
• SMILES: C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NN)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C40H44N4O/c1-39(2)34(43(5)32-25-23-28-16-11-13-18-30(28)37(32)39)20-8-6-9-21-35-40(3,4)38-31-19-14-12-17-29(31)24-26-33(38)44(35)27-15-7-10-22-36(45)42-41/h6,8-9,11-14,16-21,23-26H,7,10,15,22,27,41H2,1-5H3/p+1
• InChIKey: DOSATGHREPSLQB-UHFFFAOYSA-O
• XLogP: 8.34
• TPSA: 61.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide?

The IUPAC name of 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide (CID 165412864) is 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide.

What is the SMILES notation for 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide?

The canonical SMILES for 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide is C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NN)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide?

The InChIKey is DOSATGHREPSLQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H44N4O/c1-39(2)34(43(5)32-25-23-28-16-11-13-18-30(28)37(32)39)20-8-6-9-21-35-40(3,4)38-31-19-14-12-17-29(31)24-26-33(38)44(35)27-15-7-10-22-36(45)42-41/h6,8-9,11-14,16-21,23-26H,7,10,15,22,27,41H2,1-5H3/p+1.

What are the key properties of 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide?

6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide has a molecular weight of 597.83 g/mol, XLogP of 8.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide is sourced from PubChem (CID 165412864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).