4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate

C46H54N2O16S4 — CID 175853804

About 4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate

4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate (PubChem CID 175853804) has the molecular formula C46H54N2O16S4 and a molecular weight of 1019.20 g/mol. Its IUPAC name is 4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
• PubChem CID: 175853804
• Molecular Formula: C46H54N2O16S4
• Molecular Weight: 1019.20 g/mol
• Exact Mass: 1018.24
• IUPAC Name: 4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(=CC=C2OCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(CCC(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C46H54N2O16S4/c1-45(2)36-29-34(67(57,58)59)15-17-38(36)47(24-5-7-27-65(51,52)53)41(45)20-12-32-23-26-63-40(44(32)64-33-13-9-31(10-14-33)11-22-43(49)50)19-21-42-46(3,4)37-30-35(68(60,61)62)16-18-39(37)48(42)25-6-8-28-66(54,55)56/h9-10,12-21,29-30H,5-8,11,22-28H2,1-4H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62)
• InChIKey: CRSGBJJHNFTKLQ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 282.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.20
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate (CID 175853804) is 4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate is CC1(C)C(=CC=C2OCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(CCC(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?

The InChIKey is CRSGBJJHNFTKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N2O16S4/c1-45(2)36-29-34(67(57,58)59)15-17-38(36)47(24-5-7-27-65(51,52)53)41(45)20-12-32-23-26-63-40(44(32)64-33-13-9-31(10-14-33)11-22-43(49)50)19-21-42-46(3,4)37-30-35(68(60,61)62)16-18-39(37)48(42)25-6-8-28-66(54,55)56/h9-10,12-21,29-30H,5-8,11,22-28H2,1-4H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62).

What are the key properties of 4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?

4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate has a molecular weight of 1019.20 g/mol, XLogP of 6.44, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[5-[4-(2-carboxyethyl)phenoxy]-4-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2,3-dihydropyran-6-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 175853804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).