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

C37H49N2O12S3+ — CID 135903077

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

[4-tert-butyl-2-[(E,3E)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (PubChem CID 135903077) has the molecular formula C37H49N2O12S3+ and a molecular weight of 810.00 g/mol. Its IUPAC name is [4-tert-butyl-2-[(E,3E)-3-[3-(3-carboxypropyl)-3-methyl-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,3E)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• PubChem CID: 135903077
• Molecular Formula: C37H49N2O12S3+
• Molecular Weight: 810.00 g/mol
• Exact Mass: 809.24
• IUPAC Name: [4-tert-butyl-2-[(E,3E)-3-[3-(3-carboxypropyl)-3-methyl-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(=O)O)oc-2c1
• InChI: InChI=1S/C37H48N2O12S3/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p+1
• InChIKey: VQKCHRPCNVKMJE-UHFFFAOYSA-O
• XLogP: 5.21
• TPSA: 219.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.00
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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,3E)-3-[3-(3-carboxypropyl)-3-methyl-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,3E)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (CID 135903077) is [4-tert-butyl-2-[(E,3E)-3-[3-(3-carboxypropyl)-3-methyl-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,3E)-3-[3-(3-carboxypropyl)-3-methyl-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,3E)-3-[3-(3-carboxypropyl)-3-methyl-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(=O)O)oc-2c1.

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

The InChIKey is VQKCHRPCNVKMJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H48N2O12S3/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p+1.

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

[4-tert-butyl-2-[(E,3E)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium has a molecular weight of 810.00 g/mol, XLogP of 5.21, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[(E,3E)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 135903077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).