3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

C43H54N5O8S2+ — CID 137143220

About 3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 137143220) has the molecular formula C43H54N5O8S2+ and a molecular weight of 833.07 g/mol. Its IUPAC name is 3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 137143220
• Molecular Formula: C43H54N5O8S2+
• Molecular Weight: 833.07 g/mol
• Exact Mass: 832.34
• IUPAC Name: 3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccccc3C2(C)C)c2ccc(C(=O)NCCCCCC(N)=O)cn2)=[N+](CCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C43H53N5O8S2/c1-42(2)33-14-7-9-16-36(33)47(26-12-28-57(51,52)53)38(42)23-20-31(35-22-19-32(30-46-35)41(50)45-25-11-5-6-18-40(44)49)21-24-39-43(3,4)34-15-8-10-17-37(34)48(39)27-13-29-58(54,55)56/h7-10,14-17,19-24,30H,5-6,11-13,18,25-29H2,1-4H3,(H4-,44,45,49,50,51,52,53,54,55,56)/p+1
• InChIKey: SHVHPUXQGNKIRM-UHFFFAOYSA-O
• XLogP: 6.11
• TPSA: 200.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.07
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (CID 137143220) is 3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is CC1(C)C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccccc3C2(C)C)c2ccc(C(=O)NCCCCCC(N)=O)cn2)=[N+](CCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The InChIKey is SHVHPUXQGNKIRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H53N5O8S2/c1-42(2)33-14-7-9-16-36(33)47(26-12-28-57(51,52)53)38(42)23-20-31(35-22-19-32(30-46-35)41(50)45-25-11-5-6-18-40(44)49)21-24-39-43(3,4)34-15-8-10-17-37(34)48(39)27-13-29-58(54,55)56/h7-10,14-17,19-24,30H,5-6,11-13,18,25-29H2,1-4H3,(H4-,44,45,49,50,51,52,53,54,55,56)/p+1.

What are the key properties of 3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 833.07 g/mol, XLogP of 6.11, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 137143220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).