(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C42H57N2O18S4-3 — CID 118876356

About (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 118876356) has the molecular formula C42H57N2O18S4-3 and a molecular weight of 1006.18 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 118876356
• Molecular Formula: C42H57N2O18S4-3
• Molecular Weight: 1006.18 g/mol
• Exact Mass: 1005.25
• IUPAC Name: (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCOCCOCCOCCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C42H60N2O18S4/c1-41(17-8-28-63(47,48)49)34-30-32(65(53,54)55)13-15-36(34)43(19-6-4-5-12-40(45)46)38(41)10-7-11-39-42(2,18-9-29-64(50,51)52)35-31-33(66(56,57)58)14-16-37(35)44(39)20-21-60-24-25-62-27-26-61-23-22-59-3/h7,10-11,13-16,30-31H,4-6,8-9,12,17-29H2,1-3H3,(H4-,45,46,47,48,49,50,51,52,53,54,55,56,57,58)/p-3
• InChIKey: UUAJVCQZBWNDHG-UHFFFAOYSA-K
• XLogP: 3.06
• TPSA: 309.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.18
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 118876356) is (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCCOCCOCCOCCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is UUAJVCQZBWNDHG-UHFFFAOYSA-K. The full InChI is InChI=1S/C42H60N2O18S4/c1-41(17-8-28-63(47,48)49)34-30-32(65(53,54)55)13-15-36(34)43(19-6-4-5-12-40(45)46)38(41)10-7-11-39-42(2,18-9-29-64(50,51)52)35-31-33(66(56,57)58)14-16-37(35)44(39)20-21-60-24-25-62-27-26-61-23-22-59-3/h7,10-11,13-16,30-31H,4-6,8-9,12,17-29H2,1-3H3,(H4-,45,46,47,48,49,50,51,52,53,54,55,56,57,58)/p-3.

What are the key properties of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1006.18 g/mol, XLogP of 3.06, 30 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 118876356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).