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

C35H41ClI2N3O5S2+ — CID 153278705

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

2-[(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-[5-iodo-3,3-dimethyl-1-(2-sulfinoethyl)indol-1-ium-2-yl]ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]ethanesulfonate (PubChem CID 153278705) has the molecular formula C35H41ClI2N3O5S2+ and a molecular weight of 937.12 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-[5-iodo-3,3-dimethyl-1-(2-sulfinoethyl)indol-1-ium-2-yl]ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-[5-iodo-3,3-dimethyl-1-(2-sulfinoethyl)indol-1-ium-2-yl]ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]ethanesulfonate
• PubChem CID: 153278705
• Molecular Formula: C35H41ClI2N3O5S2+
• Molecular Weight: 937.12 g/mol
• Exact Mass: 936.03
• IUPAC Name: 2-[(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-[5-iodo-3,3-dimethyl-1-(2-sulfinoethyl)indol-1-ium-2-yl]ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]ethanesulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCS(=O)(=O)[O-])c4ccc(I)cc4C3(C)C)C[N+](C)(C)C2)=[N+](CCS(=O)O)c2ccc(I)cc21
• InChI: InChI=1S/C35H40ClI2N3O5S2/c1-34(2)27-19-25(37)9-11-29(27)39(15-17-47(42)43)31(34)13-7-23-21-41(5,6)22-24(33(23)36)8-14-32-35(3,4)28-20-26(38)10-12-30(28)40(32)16-18-48(44,45)46/h7-14,19-20H,15-18,21-22H2,1-6H3/p+1
• InChIKey: CRXLKMFZJDOXOF-UHFFFAOYSA-O
• XLogP: 6.79
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.12
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-[5-iodo-3,3-dimethyl-1-(2-sulfinoethyl)indol-1-ium-2-yl]ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]ethanesulfonate (CID 153278705) is 2-[(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-[5-iodo-3,3-dimethyl-1-(2-sulfinoethyl)indol-1-ium-2-yl]ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]ethanesulfonate.

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

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

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

The InChIKey is CRXLKMFZJDOXOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H40ClI2N3O5S2/c1-34(2)27-19-25(37)9-11-29(27)39(15-17-47(42)43)31(34)13-7-23-21-41(5,6)22-24(33(23)36)8-14-32-35(3,4)28-20-26(38)10-12-30(28)40(32)16-18-48(44,45)46/h7-14,19-20H,15-18,21-22H2,1-6H3/p+1.

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

2-[(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-[5-iodo-3,3-dimethyl-1-(2-sulfinoethyl)indol-1-ium-2-yl]ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]ethanesulfonate has a molecular weight of 937.12 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[(2E)-2-[4-chloro-5-[(E)-2-[5-iodo-3,3-dimethyl-1-(2-sulfinoethyl)indol-1-ium-2-yl]ethenyl]-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-5-iodo-3,3-dimethylindol-1-yl]ethanesulfonate is sourced from PubChem (CID 153278705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).