3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

C46H58N4O8S2 — CID 140634313

About 3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 140634313) has the molecular formula C46H58N4O8S2 and a molecular weight of 859.12 g/mol. Its IUPAC name is 3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 140634313
• Molecular Formula: C46H58N4O8S2
• Molecular Weight: 859.12 g/mol
• Exact Mass: 858.37
• IUPAC Name: 3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CC(C)C(=O)CCCCCNC(=O)c1ccc(C(=C\C=C2\N(CCCS(=O)(=O)O)c3ccccc3C2(C)C)/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)nc1
• InChI: InChI=1S/C46H58N4O8S2/c1-33(2)41(51)20-8-7-13-27-47-44(52)35-21-24-38(48-32-35)34(22-25-42-45(3,4)36-16-9-11-18-39(36)49(42)28-14-30-59(53,54)55)23-26-43-46(5,6)37-17-10-12-19-40(37)50(43)29-15-31-60(56,57)58/h9-12,16-19,21-26,32-33H,7-8,13-15,20,27-31H2,1-6H3,(H2-,47,52,53,54,55,56,57,58)
• InChIKey: ZFTFOEGBXACBEH-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 176.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.12
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (CID 140634313) is 3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is CC(C)C(=O)CCCCCNC(=O)c1ccc(C(=C\C=C2\N(CCCS(=O)(=O)O)c3ccccc3C2(C)C)/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)nc1.

What is the InChIKey of 3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is ZFTFOEGBXACBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O8S2/c1-33(2)41(51)20-8-7-13-27-47-44(52)35-21-24-38(48-32-35)34(22-25-42-45(3,4)36-16-9-11-18-39(36)49(42)28-14-30-59(53,54)55)23-26-43-46(5,6)37-17-10-12-19-40(37)50(43)29-15-31-60(56,57)58/h9-12,16-19,21-26,32-33H,7-8,13-15,20,27-31H2,1-6H3,(H2-,47,52,53,54,55,56,57,58).

What are the key properties of 3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 859.12 g/mol, XLogP of 7.51, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 140634313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).