6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C37H49N2O10S2+ — CID 59080743

About 6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 59080743) has the molecular formula C37H49N2O10S2+ and a molecular weight of 745.94 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• PubChem CID: 59080743
• Molecular Formula: C37H49N2O10S2+
• Molecular Weight: 745.94 g/mol
• Exact Mass: 745.28
• IUPAC Name: 6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• SMILES: CCC(=C\C1=[N+](CCCCCC(=O)O)c2ccc(SOOO)cc2C1(C)C)/C=C1/N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C
• InChI: InChI=1S/C37H48N2O10S2/c1-6-25(21-32-36(2,3)28-23-26(50-49-48-44)15-17-30(28)38(32)19-11-7-9-13-34(40)41)22-33-37(4,5)29-24-27(51(45,46)47)16-18-31(29)39(33)20-12-8-10-14-35(42)43/h15-18,21-24H,6-14,19-20H2,1-5H3,(H3-,40,41,42,43,44,45,46,47)/p+1
• InChIKey: PHFFISCWKHMSIW-UHFFFAOYSA-O
• XLogP: 8.05
• TPSA: 173.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.94
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The IUPAC name of 6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 59080743) is 6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is CCC(=C\C1=[N+](CCCCCC(=O)O)c2ccc(SOOO)cc2C1(C)C)/C=C1/N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C.

What is the InChIKey of 6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The InChIKey is PHFFISCWKHMSIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H48N2O10S2/c1-6-25(21-32-36(2,3)28-23-26(50-49-48-44)15-17-30(28)38(32)19-11-7-9-13-34(40)41)22-33-37(4,5)29-24-27(51(45,46)47)16-18-31(29)39(33)20-12-8-10-14-35(42)43/h15-18,21-24H,6-14,19-20H2,1-5H3,(H3-,40,41,42,43,44,45,46,47)/p+1.

What are the key properties of 6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 745.94 g/mol, XLogP of 8.05, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 59080743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).