1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid

C54H59N4O11S3+ — CID 169494350

About 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid

1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 169494350) has the molecular formula C54H59N4O11S3+ and a molecular weight of 1036.28 g/mol. Its IUPAC name is 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 169494350
• Molecular Formula: C54H59N4O11S3+
• Molecular Weight: 1036.28 g/mol
• Exact Mass: 1035.33
• IUPAC Name: 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC1(C)C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCCCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C54H58N4O11S3/c1-53(2)44-36-42(71(64,65)66)27-29-47(44)56(33-16-8-11-24-51(59)55-32-31-52(60)58-38-41-20-13-12-18-39(41)25-26-40-19-14-15-21-46(40)58)49(53)22-9-6-5-7-10-23-50-54(3,4)45-37-43(72(67,68)69)28-30-48(45)57(50)34-17-35-70(61,62)63/h5-7,9-10,12-15,18-23,27-30,36-37H,8,11,16-17,24,31-35,38H2,1-4H3,(H3-,55,59,61,62,63,64,65,66,67,68,69)/p+1
• InChIKey: SXUDUSRIWFEITA-UHFFFAOYSA-O
• XLogP: 8.20
• TPSA: 218.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.28
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 169494350) is 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCCCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is SXUDUSRIWFEITA-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H58N4O11S3/c1-53(2)44-36-42(71(64,65)66)27-29-47(44)56(33-16-8-11-24-51(59)55-32-31-52(60)58-38-41-20-13-12-18-39(41)25-26-40-19-14-15-21-46(40)58)49(53)22-9-6-5-7-10-23-50-54(3,4)45-37-43(72(67,68)69)28-30-48(45)57(50)34-17-35-70(61,62)63/h5-7,9-10,12-15,18-23,27-30,36-37H,8,11,16-17,24,31-35,38H2,1-4H3,(H3-,55,59,61,62,63,64,65,66,67,68,69)/p+1.

What are the key properties of 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid?

1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1036.28 g/mol, XLogP of 8.20, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 169494350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).