4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C30H36IN3O4S — CID 11628898

About 4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 11628898) has the molecular formula C30H36IN3O4S and a molecular weight of 661.61 g/mol. Its IUPAC name is 4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 11628898
• Molecular Formula: C30H36IN3O4S
• Molecular Weight: 661.61 g/mol
• Exact Mass: 661.15
• IUPAC Name: 4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: C[N+]1=C(/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2cc(NC(=O)CI)ccc21
• InChI: InChI=1S/C30H36IN3O4S/c1-29(2)22-11-6-7-12-25(22)34(17-8-9-18-39(36,37)38)27(29)14-10-13-26-30(3,4)23-19-21(32-28(35)20-31)15-16-24(23)33(26)5/h6-7,10-16,19H,8-9,17-18,20H2,1-5H3,(H-,32,35,36,37,38)
• InChIKey: JQNSFTNUCJFSRO-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 11628898) is 4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is C[N+]1=C(/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2cc(NC(=O)CI)ccc21.

What is the InChIKey of 4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is JQNSFTNUCJFSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36IN3O4S/c1-29(2)22-11-6-7-12-25(22)34(17-8-9-18-39(36,37)38)27(29)14-10-13-26-30(3,4)23-19-21(32-28(35)20-31)15-16-24(23)33(26)5/h6-7,10-16,19H,8-9,17-18,20H2,1-5H3,(H-,32,35,36,37,38).

What are the key properties of 4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 661.61 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 11628898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).