1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid

C54H60FN4O6S+ — CID 71545139

About 1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid

1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid (PubChem CID 71545139) has the molecular formula C54H60FN4O6S+ and a molecular weight of 912.16 g/mol. Its IUPAC name is 1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid
• PubChem CID: 71545139
• Molecular Formula: C54H60FN4O6S+
• Molecular Weight: 912.16 g/mol
• Exact Mass: 911.42
• IUPAC Name: 1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCNC(=O)c3ccc(C(=O)C(CCF)S(=O)(=O)O)cc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(N)=O)c2ccc3ccccc3c21
• InChI: InChI=1S/C54H59FN4O6S/c1-53(2)46(58(35-15-6-9-23-48(56)60)43-30-28-37-17-10-12-19-41(37)49(43)53)21-7-5-8-22-47-54(3,4)50-42-20-13-11-18-38(42)29-31-44(50)59(47)36-16-14-34-57-52(62)40-26-24-39(25-27-40)51(61)45(32-33-55)66(63,64)65/h5,7-8,10-13,17-22,24-31,45H,6,9,14-16,23,32-36H2,1-4H3,(H3-,56,57,60,62,63,64,65)/p+1
• InChIKey: WNLUELQZGSPEID-UHFFFAOYSA-O
• XLogP: 10.22
• TPSA: 149.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.16
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid?

The IUPAC name of 1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid (CID 71545139) is 1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid.

What is the SMILES notation for 1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid?

The canonical SMILES for 1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCCNC(=O)c3ccc(C(=O)C(CCF)S(=O)(=O)O)cc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(N)=O)c2ccc3ccccc3c21.

What is the InChIKey of 1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid?

The InChIKey is WNLUELQZGSPEID-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H59FN4O6S/c1-53(2)46(58(35-15-6-9-23-48(56)60)43-30-28-37-17-10-12-19-41(37)49(43)53)21-7-5-8-22-47-54(3,4)50-42-20-13-11-18-38(42)29-31-44(50)59(47)36-16-14-34-57-52(62)40-26-24-39(25-27-40)51(61)45(32-33-55)66(63,64)65/h5,7-8,10-13,17-22,24-31,45H,6,9,14-16,23,32-36H2,1-4H3,(H3-,56,57,60,62,63,64,65)/p+1.

What are the key properties of 1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid?

1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid has a molecular weight of 912.16 g/mol, XLogP of 10.22, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 71545139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).