[4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

C39H55N2O10S3+ — CID 140880526

About [4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

[4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (PubChem CID 140880526) has the molecular formula C39H55N2O10S3+ and a molecular weight of 808.07 g/mol. Its IUPAC name is [4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• PubChem CID: 140880526
• Molecular Formula: C39H55N2O10S3+
• Molecular Weight: 808.07 g/mol
• Exact Mass: 807.30
• IUPAC Name: [4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(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=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(C)C)oc-2c1
• InChI: InChI=1S/C39H54N2O10S3/c1-8-40(21-11-23-52(42,43)44)29-16-18-32-33(38(4,5)6)26-30(51-36(32)25-29)14-9-15-37-39(7,20-10-13-28(2)3)34-27-31(54(48,49)50)17-19-35(34)41(37)22-12-24-53(45,46)47/h9,14-19,25-28H,8,10-13,20-24H2,1-7H3,(H2-,42,43,44,45,46,47,48,49,50)/p+1
• InChIKey: UEDCOGBPWVBNNZ-UHFFFAOYSA-O
• XLogP: 6.78
• TPSA: 182.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.07
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The IUPAC name of [4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (CID 140880526) is [4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(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-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The canonical SMILES for [4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(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=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(C)C)oc-2c1.

What is the InChIKey of [4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The InChIKey is UEDCOGBPWVBNNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H54N2O10S3/c1-8-40(21-11-23-52(42,43)44)29-16-18-32-33(38(4,5)6)26-30(51-36(32)25-29)14-9-15-37-39(7,20-10-13-28(2)3)34-27-31(54(48,49)50)17-19-35(34)41(37)22-12-24-53(45,46)47/h9,14-19,25-28H,8,10-13,20-24H2,1-7H3,(H2-,42,43,44,45,46,47,48,49,50)/p+1.

What are the key properties of [4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

[4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium has a molecular weight of 808.07 g/mol, XLogP of 6.78, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[(E,3Z)-3-[3-methyl-3-(4-methylpentyl)-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 140880526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).