4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate

C43H48N2O11S3 — CID 131698240

About 4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate

4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate (PubChem CID 131698240) has the molecular formula C43H48N2O11S3 and a molecular weight of 865.06 g/mol. Its IUPAC name is 4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate
• PubChem CID: 131698240
• Molecular Formula: C43H48N2O11S3
• Molecular Weight: 865.06 g/mol
• Exact Mass: 864.24
• IUPAC Name: 4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c21
• InChI: InChI=1S/C43H48N2O11S3/c1-42(2)37(44(24-10-6-9-15-39(46)47)35-22-16-29-27-31(58(51,52)53)18-20-33(29)40(35)42)13-7-5-8-14-38-43(3,4)41-34-21-19-32(59(54,55)56)28-30(34)17-23-36(41)45(38)25-11-12-26-57(48,49)50/h5,7-8,13-14,16-23,27-28H,6,9-12,15,24-26H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)
• InChIKey: MHLPFEUVDCEABL-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 209.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.06
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate (CID 131698240) is 4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate is CC1(C)C(/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c21.

What is the InChIKey of 4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate?

The InChIKey is MHLPFEUVDCEABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2O11S3/c1-42(2)37(44(24-10-6-9-15-39(46)47)35-22-16-29-27-31(58(51,52)53)18-20-33(29)40(35)42)13-7-5-8-14-38-43(3,4)41-34-21-19-32(59(54,55)56)28-30(34)17-23-36(41)45(38)25-11-12-26-57(48,49)50/h5,7-8,13-14,16-23,27-28H,6,9-12,15,24-26H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56).

What are the key properties of 4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate?

4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate has a molecular weight of 865.06 g/mol, XLogP of 7.63, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 131698240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).