(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

C48H68N2O18S3-2 — CID 140696965

About (2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140696965) has the molecular formula C48H68N2O18S3-2 and a molecular weight of 1057.27 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140696965
• Molecular Formula: C48H68N2O18S3-2
• Molecular Weight: 1057.27 g/mol
• Exact Mass: 1056.36
• IUPAC Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCOCCOCCOCCOCCOCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)oc-2c1
• InChI: InChI=1S/C48H70N2O18S3/c1-47(2,3)41-35-38(10-6-11-45-48(4,17-7-12-46(51)52)42-36-39(71(59,60)61)14-16-43(42)50(45)19-9-33-70(56,57)58)68-44-34-37(13-15-40(41)44)49(18-8-32-69(53,54)55)20-21-63-24-25-65-28-29-67-31-30-66-27-26-64-23-22-62-5/h6,10-11,13-16,34-36H,7-9,12,17-33H2,1-5H3,(H3-,51,52,53,54,55,56,57,58,59,60,61)/p-2
• InChIKey: ACLLBNWTCWWKNX-UHFFFAOYSA-L
• XLogP: 3.89
• TPSA: 283.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.27
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 140696965) is (2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is COCCOCCOCCOCCOCCOCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)oc-2c1.

What is the InChIKey of (2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is ACLLBNWTCWWKNX-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H70N2O18S3/c1-47(2,3)41-35-38(10-6-11-45-48(4,17-7-12-46(51)52)42-36-39(71(59,60)61)14-16-43(42)50(45)19-9-33-70(56,57)58)68-44-34-37(13-15-40(41)44)49(18-8-32-69(53,54)55)20-21-63-24-25-65-28-29-67-31-30-66-27-26-64-23-22-62-5/h6,10-11,13-16,34-36H,7-9,12,17-33H2,1-5H3,(H3-,51,52,53,54,55,56,57,58,59,60,61)/p-2.

What are the key properties of (2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1057.27 g/mol, XLogP of 3.89, 33 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140696965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).