4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

C57H64N7O4S+ — CID 174060848

About 4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (PubChem CID 174060848) has the molecular formula C57H64N7O4S+ and a molecular weight of 943.25 g/mol. Its IUPAC name is 4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• PubChem CID: 174060848
• Molecular Formula: C57H64N7O4S+
• Molecular Weight: 943.25 g/mol
• Exact Mass: 942.47
• IUPAC Name: 4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• SMILES: Cc1nnc(-c2ccc(CNC(=O)CCCCCCC[N+]3=C(C=CC=CC=CC=C4N(CCCCS(=O)(=O)O)c5ccc6ccccc6c5C4(C)C)C(C)(C)c4c3ccc3ccccc43)cc2)nn1
• InChI: InChI=1S/C57H63N7O4S/c1-41-59-61-55(62-60-41)45-31-29-42(30-32-45)40-58-52(65)28-14-10-7-11-19-37-63-48-35-33-43-22-15-17-24-46(43)53(48)56(2,3)50(63)26-12-8-6-9-13-27-51-57(4,5)54-47-25-18-16-23-44(47)34-36-49(54)64(51)38-20-21-39-69(66,67)68/h6,8-9,12-13,15-18,22-27,29-36H,7,10-11,14,19-21,28,37-40H2,1-5H3,(H-,58,65,66,67,68)/p+1
• InChIKey: JWHBLMCETTVJCI-UHFFFAOYSA-O
• XLogP: 11.60
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.25
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (CID 174060848) is 4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is Cc1nnc(-c2ccc(CNC(=O)CCCCCCC[N+]3=C(C=CC=CC=CC=C4N(CCCCS(=O)(=O)O)c5ccc6ccccc6c5C4(C)C)C(C)(C)c4c3ccc3ccccc43)cc2)nn1.

What is the InChIKey of 4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The InChIKey is JWHBLMCETTVJCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H63N7O4S/c1-41-59-61-55(62-60-41)45-31-29-42(30-32-45)40-58-52(65)28-14-10-7-11-19-37-63-48-35-33-43-22-15-17-24-46(43)53(48)56(2,3)50(63)26-12-8-6-9-13-27-51-57(4,5)54-47-25-18-16-23-44(47)34-36-49(54)64(51)38-20-21-39-69(66,67)68/h6,8-9,12-13,15-18,22-27,29-36H,7,10-11,14,19-21,28,37-40H2,1-5H3,(H-,58,65,66,67,68)/p+1.

What are the key properties of 4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid has a molecular weight of 943.25 g/mol, XLogP of 11.60, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-[1,1-dimethyl-3-[8-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-8-oxooctyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 174060848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).