3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C39H53N6O10S3+ — CID 172639584

About 3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 172639584) has the molecular formula C39H53N6O10S3+ and a molecular weight of 862.09 g/mol. Its IUPAC name is 3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 172639584
• Molecular Formula: C39H53N6O10S3+
• Molecular Weight: 862.09 g/mol
• Exact Mass: 861.30
• IUPAC Name: 3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(C=CC=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCCN=[N+]=[N-])=[N+](CCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C39H52N6O10S3/c1-38(2)31-15-9-10-16-33(31)44(25-13-27-56(47,48)49)35(38)17-6-4-7-18-36-39(3,22-11-5-8-19-37(46)41-23-12-24-42-43-40)32-29-30(58(53,54)55)20-21-34(32)45(36)26-14-28-57(50,51)52/h4,6-7,9-10,15-18,20-21,29H,5,8,11-14,19,22-28H2,1-3H3,(H3-,41,46,47,48,49,50,51,52,53,54,55)/p+1
• InChIKey: JGWAUQISYBSZIH-UHFFFAOYSA-O
• XLogP: 6.41
• TPSA: 247.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.09
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 172639584) is 3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for 3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for 3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CC1(C)C(C=CC=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCCN=[N+]=[N-])=[N+](CCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is JGWAUQISYBSZIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H52N6O10S3/c1-38(2)31-15-9-10-16-33(31)44(25-13-27-56(47,48)49)35(38)17-6-4-7-18-36-39(3,22-11-5-8-19-37(46)41-23-12-24-42-43-40)32-29-30(58(53,54)55)20-21-34(32)45(36)26-14-28-57(50,51)52/h4,6-7,9-10,15-18,20-21,29H,5,8,11-14,19,22-28H2,1-3H3,(H3-,41,46,47,48,49,50,51,52,53,54,55)/p+1.

What are the key properties of 3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 862.09 g/mol, XLogP of 6.41, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 172639584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).