[4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

C50H70N3O19S3+ — CID 123439101

About [4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

[4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (PubChem CID 123439101) has the molecular formula C50H70N3O19S3+ and a molecular weight of 1113.31 g/mol. Its IUPAC name is [4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• PubChem CID: 123439101
• Molecular Formula: C50H70N3O19S3+
• Molecular Weight: 1113.31 g/mol
• Exact Mass: 1112.38
• IUPAC Name: [4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• SMILES: CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(C=CC=C3N(CCOCCOCCOCCOCCOCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)oc-2c1
• InChI: InChI=1S/C50H69N3O19S3/c1-6-51(20-9-33-74(60,61)62)37-12-14-40-41(49(2,3)4)35-38(71-44(40)34-37)10-7-11-45-50(5,19-8-32-73(57,58)59)42-36-39(75(63,64)65)13-15-43(42)52(45)21-23-67-25-27-69-29-31-70-30-28-68-26-24-66-22-18-48(56)72-53-46(54)16-17-47(53)55/h7,10-17,34-36H,6,8-9,18-33H2,1-5H3,(H4-,54,55,57,58,59,60,61,62,63,64,65)/p+1
• InChIKey: AGZDCNPERVYONC-UHFFFAOYSA-O
• XLogP: 4.68
• TPSA: 300.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.31
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
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 [4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The IUPAC name of [4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (CID 123439101) is [4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

What is the SMILES notation for [4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The canonical SMILES for [4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(C=CC=C3N(CCOCCOCCOCCOCCOCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)oc-2c1.

What is the InChIKey of [4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The InChIKey is AGZDCNPERVYONC-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H69N3O19S3/c1-6-51(20-9-33-74(60,61)62)37-12-14-40-41(49(2,3)4)35-38(71-44(40)34-37)10-7-11-45-50(5,19-8-32-73(57,58)59)42-36-39(75(63,64)65)13-15-43(42)52(45)21-23-67-25-27-69-29-31-70-30-28-68-26-24-66-22-18-48(56)72-53-46(54)16-17-47(53)55/h7,10-17,34-36H,6,8-9,18-33H2,1-5H3,(H4-,54,55,57,58,59,60,61,62,63,64,65)/p+1.

What are the key properties of [4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

[4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium has a molecular weight of 1113.31 g/mol, XLogP of 4.68, 31 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[3-[1-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 123439101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).