1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

C43H53N8O11S3+ — CID 155920664

About 1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 155920664) has the molecular formula C43H53N8O11S3+ and a molecular weight of 954.14 g/mol. Its IUPAC name is 1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 155920664
• Molecular Formula: C43H53N8O11S3+
• Molecular Weight: 954.14 g/mol
• Exact Mass: 953.30
• IUPAC Name: 1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC1(C)C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCCCC(=O)NCCC(=O)Nc2ccc(CN=[N+]=[N-])nc2)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C43H52N8O11S3/c1-42(2)34-26-32(64(57,58)59)17-19-36(34)50(23-10-6-9-14-40(52)45-22-21-41(53)48-31-16-15-30(46-28-31)29-47-49-44)38(42)12-7-5-8-13-39-43(3,4)35-27-33(65(60,61)62)18-20-37(35)51(39)24-11-25-63(54,55)56/h5,7-8,12-13,15-20,26-28H,6,9-11,14,21-25,29H2,1-4H3,(H4-,45,48,52,53,54,55,56,57,58,59,60,61,62)/p+1
• InChIKey: ABEBFVMRJPOACK-UHFFFAOYSA-O
• XLogP: 6.54
• TPSA: 289.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.14
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	5
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 1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 155920664) is 1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is CC1(C)C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCCCC(=O)NCCC(=O)Nc2ccc(CN=[N+]=[N-])nc2)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is ABEBFVMRJPOACK-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H52N8O11S3/c1-42(2)34-26-32(64(57,58)59)17-19-36(34)50(23-10-6-9-14-40(52)45-22-21-41(53)48-31-16-15-30(46-28-31)29-47-49-44)38(42)12-7-5-8-13-39-43(3,4)35-27-33(65(60,61)62)18-20-37(35)51(39)24-11-25-63(54,55)56/h5,7-8,12-13,15-20,26-28H,6,9-11,14,21-25,29H2,1-4H3,(H4-,45,48,52,53,54,55,56,57,58,59,60,61,62)/p+1.

What are the key properties of 1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 954.14 g/mol, XLogP of 6.54, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 155920664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).