(2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate

C73H88N5O16S3+ — CID 59050591

About (2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate

(2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate (PubChem CID 59050591) has the molecular formula C73H88N5O16S3+ and a molecular weight of 1387.73 g/mol. Its IUPAC name is (2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate.

Molecular Properties

• Compound Name: (2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate
• PubChem CID: 59050591
• Molecular Formula: C73H88N5O16S3+
• Molecular Weight: 1387.73 g/mol
• Exact Mass: 1386.54
• IUPAC Name: (2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate
• SMILES: CC1(C)C(/C=C/C=C2\C(C)(C)c3cc(S(=O)(=O)[O-])ccc3[N+]23CCCCC3C(=O)O)=[N+](CCCCCC(=O)O)c2ccc(CNC(=O)CCCCC[N+]3=C(/C=C/C=C/C=C4\C(C)(C)c5cc(S(=O)(=O)[O-])ccc5[N+]45CCCCC5C(=O)O)C(C)(C)c4cc(SOO[O-])ccc43)cc21
• InChI: InChI=1S/C73H87N5O16S3/c1-70(2)52-43-48(31-35-56(52)75(40-19-11-15-30-67(80)81)63(70)26-22-28-65-73(7,8)55-46-51(97(90,91)92)34-38-59(55)78(65)42-21-17-24-61(78)69(84)85)47-74-66(79)29-14-10-18-39-76-57-36-32-49(95-94-93-86)44-53(57)71(3,4)62(76)25-12-9-13-27-64-72(5,6)54-45-50(96(87,88)89)33-37-58(54)77(64)41-20-16-23-60(77)68(82)83/h9,12-13,22,25-28,31-38,43-46,60-61H,10-11,14-21,23-24,29-30,39-42,47H2,1-8H3,(H3-4,74,79,80,81,82,83,84,85,86,87,88,89,90,91,92)/p+1/b13-9+,25-12+,26-22+,64-27+,65-28+
• InChIKey: PLXVFXVGHRIMLR-FVFPURQISA-O
• XLogP: 11.31
• TPSA: 302.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.73
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate?

The IUPAC name of (2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate (CID 59050591) is (2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate.

What is the SMILES notation for (2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate?

The canonical SMILES for (2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate is CC1(C)C(/C=C/C=C2\C(C)(C)c3cc(S(=O)(=O)[O-])ccc3[N+]23CCCCC3C(=O)O)=[N+](CCCCCC(=O)O)c2ccc(CNC(=O)CCCCC[N+]3=C(/C=C/C=C/C=C4\C(C)(C)c5cc(S(=O)(=O)[O-])ccc5[N+]45CCCCC5C(=O)O)C(C)(C)c4cc(SOO[O-])ccc43)cc21.

What is the InChIKey of (2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate?

The InChIKey is PLXVFXVGHRIMLR-FVFPURQISA-O. The full InChI is InChI=1S/C73H87N5O16S3/c1-70(2)52-43-48(31-35-56(52)75(40-19-11-15-30-67(80)81)63(70)26-22-28-65-73(7,8)55-46-51(97(90,91)92)34-38-59(55)78(65)42-21-17-24-61(78)69(84)85)47-74-66(79)29-14-10-18-39-76-57-36-32-49(95-94-93-86)44-53(57)71(3,4)62(76)25-12-9-13-27-64-72(5,6)54-45-50(96(87,88)89)33-37-58(54)77(64)41-20-16-23-60(77)68(82)83/h9,12-13,22,25-28,31-38,43-46,60-61H,10-11,14-21,23-24,29-30,39-42,47H2,1-8H3,(H3-4,74,79,80,81,82,83,84,85,86,87,88,89,90,91,92)/p+1/b13-9+,25-12+,26-22+,64-27+,65-28+.

What are the key properties of (2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate?

(2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate has a molecular weight of 1387.73 g/mol, XLogP of 11.31, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2'E)-2-carboxy-2'-[(2E,4E)-5-[1-[6-[[2-[(E,3E)-3-(2-carboxy-3',3'-dimethyl-5'-sulfonatospiro[azinan-1-ium-1,1'-indol-1-ium]-2'-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-3',3'-dimethylspiro[azinan-1-ium-1,1'-indol-1-ium]-5'-sulfonate is sourced from PubChem (CID 59050591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).