[4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate

C50H62N6O7PS+ — CID 143962357

About [4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate

[4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate (PubChem CID 143962357) has the molecular formula C50H62N6O7PS+ and a molecular weight of 922.12 g/mol. Its IUPAC name is [4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate.

Molecular Properties

• Compound Name: [4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate
• PubChem CID: 143962357
• Molecular Formula: C50H62N6O7PS+
• Molecular Weight: 922.12 g/mol
• Exact Mass: 921.41
• IUPAC Name: [4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate
• SMILES: C=C(C)/N=C(/OCc1ccc(CNC(=O)CCCC2(C)/C(=C\C=C\C=C\C3=[N+](CC)c4ccc(S(=C)(=O)O)cc4C3(C)C)N(CC)c3ccc(P(C)(=O)OO)cc32)cc1)c1nc[nH]c1C
• InChI: InChI=1S/C50H61N6O7PS/c1-11-55-42-27-25-39(65(10,60)61)30-40(42)49(6,7)44(55)17-14-13-15-18-45-50(8,41-29-38(64(9,59)63-58)24-26-43(41)56(45)12-2)28-16-19-46(57)51-31-36-20-22-37(23-21-36)32-62-48(54-34(3)4)47-35(5)52-33-53-47/h13-15,17-18,20-27,29-30,33H,3,10-12,16,19,28,31-32H2,1-2,4-9H3,(H3-,51,52,53,57,58,60,61)/p+1/b54-48+
• InChIKey: PRXYIZFGABWMTE-ADAQHJFTSA-O
• XLogP: 9.46
• TPSA: 169.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.12
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate?

The IUPAC name of [4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate (CID 143962357) is [4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate.

What is the SMILES notation for [4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate?

The canonical SMILES for [4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate is C=C(C)/N=C(/OCc1ccc(CNC(=O)CCCC2(C)/C(=C\C=C\C=C\C3=[N+](CC)c4ccc(S(=C)(=O)O)cc4C3(C)C)N(CC)c3ccc(P(C)(=O)OO)cc32)cc1)c1nc[nH]c1C.

What is the InChIKey of [4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate?

The InChIKey is PRXYIZFGABWMTE-ADAQHJFTSA-O. The full InChI is InChI=1S/C50H61N6O7PS/c1-11-55-42-27-25-39(65(10,60)61)30-40(42)49(6,7)44(55)17-14-13-15-18-45-50(8,41-29-38(64(9,59)63-58)24-26-43(41)56(45)12-2)28-16-19-46(57)51-31-36-20-22-37(23-21-36)32-62-48(54-34(3)4)47-35(5)52-33-53-47/h13-15,17-18,20-27,29-30,33H,3,10-12,16,19,28,31-32H2,1-2,4-9H3,(H3-,51,52,53,57,58,60,61)/p+1/b54-48+.

What are the key properties of [4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate?

[4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate has a molecular weight of 922.12 g/mol, XLogP of 9.46, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate is sourced from PubChem (CID 143962357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).