(2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid

C45H53N6O5S+ — CID 58445904

About (2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid

(2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid (PubChem CID 58445904) has the molecular formula C45H53N6O5S+ and a molecular weight of 790.02 g/mol. Its IUPAC name is (2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
• PubChem CID: 58445904
• Molecular Formula: C45H53N6O5S+
• Molecular Weight: 790.02 g/mol
• Exact Mass: 789.38
• IUPAC Name: (2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(CCCC(=O)NCc2ccc(COc3nccc(N)n3)cc2)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C45H52N6O5S/c1-7-50-37-22-16-31(3)27-35(37)44(4,5)39(50)13-10-9-11-14-40-45(6,36-28-34(57(53,54)55)21-23-38(36)51(40)8-2)25-12-15-42(52)48-29-32-17-19-33(20-18-32)30-56-43-47-26-24-41(46)49-43/h9-11,13-14,16-24,26-28H,7-8,12,15,25,29-30H2,1-6H3,(H3-,46,47,48,49,52,53,54,55)/p+1
• InChIKey: FGUGCMAZPCJVOY-UHFFFAOYSA-O
• XLogP: 7.87
• TPSA: 150.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.02
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid?

The IUPAC name of (2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid (CID 58445904) is (2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid?

The canonical SMILES for (2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(CCCC(=O)NCc2ccc(COc3nccc(N)n3)cc2)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid?

The InChIKey is FGUGCMAZPCJVOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H52N6O5S/c1-7-50-37-22-16-31(3)27-35(37)44(4,5)39(50)13-10-9-11-14-40-45(6,36-28-34(57(53,54)55)21-23-38(36)51(40)8-2)25-12-15-42(52)48-29-32-17-19-33(20-18-32)30-56-43-47-26-24-41(46)49-43/h9-11,13-14,16-24,26-28H,7-8,12,15,25,29-30H2,1-6H3,(H3-,46,47,48,49,52,53,54,55)/p+1.

What are the key properties of (2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid?

(2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid has a molecular weight of 790.02 g/mol, XLogP of 7.87, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 58445904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).