4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid

C52H59N2O13S3+ — CID 171447040

About 4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid

4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid (PubChem CID 171447040) has the molecular formula C52H59N2O13S3+ and a molecular weight of 1016.25 g/mol. Its IUPAC name is 4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid
• PubChem CID: 171447040
• Molecular Formula: C52H59N2O13S3+
• Molecular Weight: 1016.25 g/mol
• Exact Mass: 1015.32
• IUPAC Name: 4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid
• SMILES: CCCN1/C(=C/C=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)CCOC)c2c(C)cc(C(=O)O)cc2C)C(C)(CCOC)c2c1ccc1ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C52H58N2O13S3/c1-8-25-53-42-19-14-35-13-17-38(69(60,61)62)32-41(35)49(42)52(5,24-28-67-7)45(53)21-15-36(47-33(2)30-37(50(55)56)31-34(47)3)16-22-46-51(4,23-27-66-6)48-40-11-9-12-44(70(63,64)65)39(40)18-20-43(48)54(46)26-10-29-68(57,58)59/h9,11-22,30-32H,8,10,23-29H2,1-7H3,(H3-,55,56,57,58,59,60,61,62,63,64,65)/p+1
• InChIKey: TUDLYTYLYROPFC-UHFFFAOYSA-O
• XLogP: 9.22
• TPSA: 225.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.25
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid?

The IUPAC name of 4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid (CID 171447040) is 4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid.

What is the SMILES notation for 4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid?

The canonical SMILES for 4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid is CCCN1/C(=C/C=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)CCOC)c2c(C)cc(C(=O)O)cc2C)C(C)(CCOC)c2c1ccc1ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid?

The InChIKey is TUDLYTYLYROPFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H58N2O13S3/c1-8-25-53-42-19-14-35-13-17-38(69(60,61)62)32-41(35)49(42)52(5,24-28-67-7)45(53)21-15-36(47-33(2)30-37(50(55)56)31-34(47)3)16-22-46-51(4,23-27-66-6)48-40-11-9-12-44(70(63,64)65)39(40)18-20-43(48)54(46)26-10-29-68(57,58)59/h9,11-22,30-32H,8,10,23-29H2,1-7H3,(H3-,55,56,57,58,59,60,61,62,63,64,65)/p+1.

What are the key properties of 4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid?

4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid has a molecular weight of 1016.25 g/mol, XLogP of 9.22, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 171447040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).