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

C52H58N7O9S2+ — CID 173467556

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

(2E)-3-[4-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid (PubChem CID 173467556) has the molecular formula C52H58N7O9S2+ and a molecular weight of 989.21 g/mol. Its IUPAC name is (2E)-3-[4-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-3-[4-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
• PubChem CID: 173467556
• Molecular Formula: C52H58N7O9S2+
• Molecular Weight: 989.21 g/mol
• Exact Mass: 988.37
• IUPAC Name: (2E)-3-[4-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-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(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCc2ccc(C(=O)NCc3ccc(COc4nccc(N)n4)cc3)cc2)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C52H57N7O9S2/c1-6-58-43-25-23-39(69(62,63)64)30-41(43)51(3,4)45(58)12-9-8-10-13-46-52(5,42-31-40(70(65,66)67)24-26-44(42)59(46)7-2)28-11-14-48(60)55-32-36-19-21-38(22-20-36)49(61)56-33-35-15-17-37(18-16-35)34-68-50-54-29-27-47(53)57-50/h8-10,12-13,15-27,29-31H,6-7,11,14,28,32-34H2,1-5H3,(H5-,53,54,55,56,57,60,61,62,63,64,65,66,67)/p+1
• InChIKey: BKYKZZKOZYCPPM-UHFFFAOYSA-O
• XLogP: 7.74
• TPSA: 234.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.21
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (2E)-3-[4-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid (CID 173467556) is (2E)-3-[4-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid.

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

The canonical SMILES for (2E)-3-[4-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-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(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCc2ccc(C(=O)NCc3ccc(COc4nccc(N)n4)cc3)cc2)c2cc(S(=O)(=O)O)ccc21.

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

The InChIKey is BKYKZZKOZYCPPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H57N7O9S2/c1-6-58-43-25-23-39(69(62,63)64)30-41(43)51(3,4)45(58)12-9-8-10-13-46-52(5,42-31-40(70(65,66)67)24-26-44(42)59(46)7-2)28-11-14-48(60)55-32-36-19-21-38(22-20-36)49(61)56-33-35-15-17-37(18-16-35)34-68-50-54-29-27-47(53)57-50/h8-10,12-13,15-27,29-31H,6-7,11,14,28,32-34H2,1-5H3,(H5-,53,54,55,56,57,60,61,62,63,64,65,66,67)/p+1.

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

(2E)-3-[4-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid has a molecular weight of 989.21 g/mol, XLogP of 7.74, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[4-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 173467556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).