[4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium

C46H55F4N2O16S4+ — CID 123985727

About [4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium

[4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium (PubChem CID 123985727) has the molecular formula C46H55F4N2O16S4+ and a molecular weight of 1096.20 g/mol. Its IUPAC name is [4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium
• PubChem CID: 123985727
• Molecular Formula: C46H55F4N2O16S4+
• Molecular Weight: 1096.20 g/mol
• Exact Mass: 1095.24
• IUPAC Name: [4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium
• SMILES: COCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(C=CC=C3N(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+1
• InChIKey: OSCAJEMREJBIMZ-UHFFFAOYSA-O
• XLogP: 6.94
• TPSA: 272.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.20
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 [4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium?

The IUPAC name of [4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium (CID 123985727) is [4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium.

What is the SMILES notation for [4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium?

The canonical SMILES for [4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium is COCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(C=CC=C3N(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 [4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium?

The InChIKey is OSCAJEMREJBIMZ-UHFFFAOYSA-O. 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+1.

What are the key properties of [4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium?

[4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium has a molecular weight of 1096.20 g/mol, XLogP of 6.94, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[3-[3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 123985727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).