6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid

C44H44N3O14S4+ — CID 118585626

About 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid

6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid (PubChem CID 118585626) has the molecular formula C44H44N3O14S4+ and a molecular weight of 967.11 g/mol. Its IUPAC name is 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
• PubChem CID: 118585626
• Molecular Formula: C44H44N3O14S4+
• Molecular Weight: 967.11 g/mol
• Exact Mass: 966.17
• IUPAC Name: 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
• SMILES: CCN1/C(=C/C=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)O)cn2)C(C)(C)c2c1ccc1ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C44H43N3O14S4/c1-6-46-35-16-10-26-8-13-29(63(53,54)55)22-32(26)40(35)43(2,3)38(46)18-11-27(34-15-9-28(25-45-34)42(48)49)12-19-39-44(4,5)41-33-23-30(64(56,57)58)24-37(65(59,60)61)31(33)14-17-36(41)47(39)20-7-21-62(50,51)52/h8-19,22-25H,6-7,20-21H2,1-5H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1
• InChIKey: MLCLQHUBCXGWGF-UHFFFAOYSA-O
• XLogP: 6.82
• TPSA: 273.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.11
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid (CID 118585626) is 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid is CCN1/C(=C/C=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)O)cn2)C(C)(C)c2c1ccc1ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid?

The InChIKey is MLCLQHUBCXGWGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H43N3O14S4/c1-6-46-35-16-10-26-8-13-29(63(53,54)55)22-32(26)40(35)43(2,3)38(46)18-11-27(34-15-9-28(25-45-34)42(48)49)12-19-39-44(4,5)41-33-23-30(64(56,57)58)24-37(65(59,60)61)31(33)14-17-36(41)47(39)20-7-21-62(50,51)52/h8-19,22-25H,6-7,20-21H2,1-5H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1.

What are the key properties of 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid?

6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid has a molecular weight of 967.11 g/mol, XLogP of 6.82, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118585626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).