3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

C52H69N4O11S2+3 — CID 122534834

About 3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium (PubChem CID 122534834) has the molecular formula C52H69N4O11S2+3 and a molecular weight of 990.27 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
• PubChem CID: 122534834
• Molecular Formula: C52H69N4O11S2+3
• Molecular Weight: 990.27 g/mol
• Exact Mass: 989.44
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(CCC(=O)O)cc3)/C(=C/C=C3/N(CCC[N+](C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)O)C2)=[N+](CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C52H66N4O11S2/c1-51(2)42-33-40(68(61,62)63)20-22-44(42)53(27-11-29-55(5,6)7)46(51)24-16-36-31-38(50(59)60)32-37(49(36)67-39-18-13-35(14-19-39)15-26-48(57)58)17-25-47-52(3,4)43-34-41(69(64,65)66)21-23-45(43)54(47)28-12-30-56(8,9)10/h13-14,16-25,33-34,38H,11-12,15,26-32H2,1-10H3,(H-3,57,58,59,60,61,62,63,64,65,66)/p+3
• InChIKey: XSNMPDBXJDZXLA-UHFFFAOYSA-Q
• XLogP: 7.76
• TPSA: 198.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.27
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium (CID 122534834) is 3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium is CC1(C)C(/C=C/C2=C(Oc3ccc(CCC(=O)O)cc3)/C(=C/C=C3/N(CCC[N+](C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)O)C2)=[N+](CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The InChIKey is XSNMPDBXJDZXLA-UHFFFAOYSA-Q. The full InChI is InChI=1S/C52H66N4O11S2/c1-51(2)42-33-40(68(61,62)63)20-22-44(42)53(27-11-29-55(5,6)7)46(51)24-16-36-31-38(50(59)60)32-37(49(36)67-39-18-13-35(14-19-39)15-26-48(57)58)17-25-47-52(3,4)43-34-41(69(64,65)66)21-23-45(43)54(47)28-12-30-56(8,9)10/h13-14,16-25,33-34,38H,11-12,15,26-32H2,1-10H3,(H-3,57,58,59,60,61,62,63,64,65,66)/p+3.

What are the key properties of 3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium has a molecular weight of 990.27 g/mol, XLogP of 7.76, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[5-carboxy-2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 122534834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).