sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate

C46H53N5NaO5S+ — CID 162005646

About sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate

sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 162005646) has the molecular formula C46H53N5NaO5S+ and a molecular weight of 811.02 g/mol. Its IUPAC name is sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 162005646
• Molecular Formula: C46H53N5NaO5S+
• Molecular Weight: 811.02 g/mol
• Exact Mass: 810.37
• IUPAC Name: sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)CCc2ccc(COc3nccc(N)n3)cc2)c2cc(C)ccc21.[Na+]
• InChI: InChI=1S/C46H53N5O5S.Na/c1-7-50-39-25-23-36(57(53,54)55)30-37(39)45(4,5)41(50)14-10-9-11-15-42-46(6,38-29-32(3)16-24-40(38)51(42)8-2)27-12-13-35(52)22-21-33-17-19-34(20-18-33)31-56-44-48-28-26-43(47)49-44;/h9-11,14-20,23-26,28-30H,7-8,12-13,21-22,27,31H2,1-6H3,(H2-,47,48,49,53,54,55);/q;+1
• InChIKey: ZQAVZQRLLDJDBO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 141.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.02
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate (CID 162005646) is sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate?

The canonical SMILES for sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate is CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)CCc2ccc(COc3nccc(N)n3)cc2)c2cc(C)ccc21.[Na+].

What is the InChIKey of sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is ZQAVZQRLLDJDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N5O5S.Na/c1-7-50-39-25-23-36(57(53,54)55)30-37(39)45(4,5)41(50)14-10-9-11-15-42-46(6,38-29-32(3)16-24-40(38)51(42)8-2)27-12-13-35(52)22-21-33-17-19-34(20-18-33)31-56-44-48-28-26-43(47)49-44;/h9-11,14-20,23-26,28-30H,7-8,12-13,21-22,27,31H2,1-6H3,(H2-,47,48,49,53,54,55);/q;+1.

What are the key properties of sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate?

sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 811.02 g/mol, XLogP of 5.42, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 162005646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).