(2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

C33H41ClN3O7S2+ — CID 89289382

About (2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

(2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 89289382) has the molecular formula C33H41ClN3O7S2+ and a molecular weight of 691.29 g/mol. Its IUPAC name is (2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 89289382
• Molecular Formula: C33H41ClN3O7S2+
• Molecular Weight: 691.29 g/mol
• Exact Mass: 690.21
• IUPAC Name: (2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2\N(CCCNC(=O)CCl)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C33H40ClN3O7S2/c1-32(2)25-12-8-9-13-27(25)37(20-11-21-45(39,40)41)29(32)14-6-5-7-15-30-33(3,4)26-22-24(46(42,43)44)16-17-28(26)36(30)19-10-18-35-31(38)23-34/h5-9,12-17,22H,10-11,18-21,23H2,1-4H3,(H2-,35,38,39,40,41,42,43,44)/p+1
• InChIKey: RNXXZYXZRWNTOW-UHFFFAOYSA-O
• XLogP: 5.13
• TPSA: 144.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.29
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 89289382) is (2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is CC1(C)C(/C=C/C=C/C=C2\N(CCCNC(=O)CCl)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of (2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is RNXXZYXZRWNTOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H40ClN3O7S2/c1-32(2)25-12-8-9-13-27(25)37(20-11-21-45(39,40)41)29(32)14-6-5-7-15-30-33(3,4)26-22-24(46(42,43)44)16-17-28(26)36(30)19-10-18-35-31(38)23-34/h5-9,12-17,22H,10-11,18-21,23H2,1-4H3,(H2-,35,38,39,40,41,42,43,44)/p+1.

What are the key properties of (2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

(2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 691.29 g/mol, XLogP of 5.13, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 89289382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).