3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate

C37H40ClI2N3O4 — CID 153278709

About 3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate

3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate (PubChem CID 153278709) has the molecular formula C37H40ClI2N3O4 and a molecular weight of 880.00 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate
• PubChem CID: 153278709
• Molecular Formula: C37H40ClI2N3O4
• Molecular Weight: 880.00 g/mol
• Exact Mass: 879.08
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCC(=O)[O-])c4ccc(I)cc4C3(C)C)C[N+](C)(C)C2)=[N+](CCC(=O)[O-])c2ccc(I)cc21
• InChI: InChI=1S/C37H40ClI2N3O4/c1-36(2)27-19-25(39)9-11-29(27)41(17-15-33(44)45)31(36)13-7-23-21-43(5,6)22-24(35(23)38)8-14-32-37(3,4)28-20-26(40)10-12-30(28)42(32)18-16-34(46)47/h7-14,19-20H,15-18,21-22H2,1-6H3
• InChIKey: KGBSYWGTDZDDPA-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 86.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.00
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate (CID 153278709) is 3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCC(=O)[O-])c4ccc(I)cc4C3(C)C)C[N+](C)(C)C2)=[N+](CCC(=O)[O-])c2ccc(I)cc21.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate?

The InChIKey is KGBSYWGTDZDDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClI2N3O4/c1-36(2)27-19-25(39)9-11-29(27)41(17-15-33(44)45)31(36)13-7-23-21-43(5,6)22-24(35(23)38)8-14-32-37(3,4)28-20-26(40)10-12-30(28)42(32)18-16-34(46)47/h7-14,19-20H,15-18,21-22H2,1-6H3.

What are the key properties of 3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate?

3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate has a molecular weight of 880.00 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(2-carboxylatoethyl)-5-iodo-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]propanoate is sourced from PubChem (CID 153278709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).