2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C46H54N3O16S4+ — CID 91416171

About 2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 91416171) has the molecular formula C46H54N3O16S4+ and a molecular weight of 1033.21 g/mol. Its IUPAC name is 2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 91416171
• Molecular Formula: C46H54N3O16S4+
• Molecular Weight: 1033.21 g/mol
• Exact Mass: 1032.24
• IUPAC Name: 2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(=CC=C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2cccc(CCCCC(=O)On3c(O)ccc3O)c2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C46H53N3O16S4/c1-45(2)36-29-34(68(59,60)61)16-18-38(36)47(24-8-26-66(53,54)55)40(45)20-14-32(33-12-7-11-31(28-33)10-5-6-13-44(52)65-49-42(50)22-23-43(49)51)15-21-41-46(3,4)37-30-35(69(62,63)64)17-19-39(37)48(41)25-9-27-67(56,57)58/h7,11-12,14-23,28-30H,5-6,8-10,13,24-27H2,1-4H3,(H5-,50,51,53,54,55,56,57,58,59,60,61,62,63,64)/p+1
• InChIKey: BJKARGAICMZGED-UHFFFAOYSA-O
• XLogP: 6.01
• TPSA: 295.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1033.21
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 91416171) is 2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CC1(C)C(=CC=C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2cccc(CCCCC(=O)On3c(O)ccc3O)c2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is BJKARGAICMZGED-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H53N3O16S4/c1-45(2)36-29-34(68(59,60)61)16-18-38(36)47(24-8-26-66(53,54)55)40(45)20-14-32(33-12-7-11-31(28-33)10-5-6-13-44(52)65-49-42(50)22-23-43(49)51)15-21-41-46(3,4)37-30-35(69(62,63)64)17-19-39(37)48(41)25-9-27-67(56,57)58/h7,11-12,14-23,28-30H,5-6,8-10,13,24-27H2,1-4H3,(H5-,50,51,53,54,55,56,57,58,59,60,61,62,63,64)/p+1.

What are the key properties of 2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1033.21 g/mol, XLogP of 6.01, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 91416171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).