(2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate

C46H51F4N2O16S4-3 — CID 140696878

About (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140696878) has the molecular formula C46H51F4N2O16S4-3 and a molecular weight of 1092.17 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140696878
• Molecular Formula: C46H51F4N2O16S4-3
• Molecular Weight: 1092.17 g/mol
• Exact Mass: 1091.21
• IUPAC Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)Oc4c(F)c(F)c(S(=O)(=O)[O-])c(F)c4F)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])oc-2c1
• InChI: InChI=1S/C46H54F4N2O16S4/c1-45(2,3)33-27-30(67-36-26-29(15-17-32(33)36)51(22-23-66-5)20-11-25-70(57,58)59)12-9-13-37-46(4,19-10-24-69(54,55)56)34-28-31(71(60,61)62)16-18-35(34)52(37)21-8-6-7-14-38(53)68-43-39(47)41(49)44(72(63,64)65)42(50)40(43)48/h9,12-13,15-18,26-28H,6-8,10-11,14,19-25H2,1-5H3,(H3-,54,55,56,57,58,59,60,61,62,63,64,65)/p-3
• InChIKey: OSCAJEMREJBIMZ-UHFFFAOYSA-K
• XLogP: 5.57
• TPSA: 283.72 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.17
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 140696878) is (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate is COCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)Oc4c(F)c(F)c(S(=O)(=O)[O-])c(F)c4F)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])oc-2c1.

What is the InChIKey of (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is OSCAJEMREJBIMZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C46H54F4N2O16S4/c1-45(2,3)33-27-30(67-36-26-29(15-17-32(33)36)51(22-23-66-5)20-11-25-70(57,58)59)12-9-13-37-46(4,19-10-24-69(54,55)56)34-28-31(71(60,61)62)16-18-35(34)52(37)21-8-6-7-14-38(53)68-43-39(47)41(49)44(72(63,64)65)42(50)40(43)48/h9,12-13,15-18,26-28H,6-8,10-11,14,19-25H2,1-5H3,(H3-,54,55,56,57,58,59,60,61,62,63,64,65)/p-3.

What are the key properties of (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1092.17 g/mol, XLogP of 5.57, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140696878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).