(2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid

C48H69N10O7S2+ — CID 170258131

About (2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid

(2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 170258131) has the molecular formula C48H69N10O7S2+ and a molecular weight of 962.28 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid
• PubChem CID: 170258131
• Molecular Formula: C48H69N10O7S2+
• Molecular Weight: 962.28 g/mol
• Exact Mass: 961.48
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid
• SMILES: CCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCn3cc(CNCCCN=[N+]=[N-])nn3)c3ccc(C)cc3C2(C)C)C(C)(CCCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C48H68N10O7S2/c1-6-7-30-58-43-24-22-39(67(63,64)65)34-41(43)48(5,25-13-15-32-66(60,61)62)45(58)19-11-8-10-18-44-47(3,4)40-33-37(2)21-23-42(40)57(44)31-14-9-12-20-46(59)51-27-17-29-56-36-38(53-55-56)35-50-26-16-28-52-54-49/h8,10-11,18-19,21-24,33-34,36,50H,6-7,9,12-17,20,25-32,35H2,1-5H3,(H2-,51,59,60,61,62,63,64,65)/p+1
• InChIKey: JUZJKLLVWWQXOD-UHFFFAOYSA-O
• XLogP: 8.40
• TPSA: 235.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.28
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 (2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid (CID 170258131) is (2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid is CCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCn3cc(CNCCCN=[N+]=[N-])nn3)c3ccc(C)cc3C2(C)C)C(C)(CCCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid?

The InChIKey is JUZJKLLVWWQXOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H68N10O7S2/c1-6-7-30-58-43-24-22-39(67(63,64)65)34-41(43)48(5,25-13-15-32-66(60,61)62)45(58)19-11-8-10-18-44-47(3,4)40-33-37(2)21-23-42(40)57(44)31-14-9-12-20-46(59)51-27-17-29-56-36-38(53-55-56)35-50-26-16-28-52-54-49/h8,10-11,18-19,21-24,33-34,36,50H,6-7,9,12-17,20,25-32,35H2,1-5H3,(H2-,51,59,60,61,62,63,64,65)/p+1.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid?

(2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 962.28 g/mol, XLogP of 8.40, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-butyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 170258131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).