[2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium

C40H53N2O11S2+ — CID 140697145

About [2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium

[2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium (PubChem CID 140697145) has the molecular formula C40H53N2O11S2+ and a molecular weight of 802.00 g/mol. Its IUPAC name is [2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium.

Molecular Properties

• Compound Name: [2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium
• PubChem CID: 140697145
• Molecular Formula: C40H53N2O11S2+
• Molecular Weight: 802.00 g/mol
• Exact Mass: 801.31
• IUPAC Name: [2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium
• SMILES: COCC[N+](CCOC)=c1ccc2c(/C=C/C=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)O)cc(C(C)(C)C)oc-2c1
• InChI: InChI=1S/C40H52N2O11S2/c1-39(2,3)37-26-29(32-17-15-30(27-35(32)53-37)41(21-23-51-5)22-24-52-6)12-8-7-9-13-36-40(4,19-10-14-38(43)44)33-28-31(55(48,49)50)16-18-34(33)42(36)20-11-25-54(45,46)47/h7-9,12-13,15-18,26-28H,10-11,14,19-25H2,1-6H3,(H2-,43,44,45,46,47,48,49,50)/p+1
• InChIKey: AYVJFOPTYOJQAM-UHFFFAOYSA-O
• XLogP: 5.76
• TPSA: 183.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.00
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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 [2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium?

The IUPAC name of [2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium (CID 140697145) is [2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium.

What is the SMILES notation for [2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium?

The canonical SMILES for [2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium is COCC[N+](CCOC)=c1ccc2c(/C=C/C=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)O)cc(C(C)(C)C)oc-2c1.

What is the InChIKey of [2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium?

The InChIKey is AYVJFOPTYOJQAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H52N2O11S2/c1-39(2,3)37-26-29(32-17-15-30(27-35(32)53-37)41(21-23-51-5)22-24-52-6)12-8-7-9-13-36-40(4,19-10-14-38(43)44)33-28-31(55(48,49)50)16-18-34(33)42(36)20-11-25-54(45,46)47/h7-9,12-13,15-18,26-28H,10-11,14,19-25H2,1-6H3,(H2-,43,44,45,46,47,48,49,50)/p+1.

What are the key properties of [2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium?

[2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium has a molecular weight of 802.00 g/mol, XLogP of 5.76, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium is sourced from PubChem (CID 140697145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).