(2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

C42H53N2O6S+ — CID 171470533

About (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 171470533) has the molecular formula C42H53N2O6S+ and a molecular weight of 713.96 g/mol. Its IUPAC name is (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 171470533
• Molecular Formula: C42H53N2O6S+
• Molecular Weight: 713.96 g/mol
• Exact Mass: 713.36
• IUPAC Name: (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC(C)(C)C(=O)CCCCCN1/C(=C/C=C/C2=[N+](CCCOc3ccc(O)cc3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C42H52N2O6S/c1-40(2,3)39(46)19-9-8-12-26-43-36-25-24-32(51(47,48)49)29-34(36)42(6,7)38(43)18-13-17-37-41(4,5)33-15-10-11-16-35(33)44(37)27-14-28-50-31-22-20-30(45)21-23-31/h10-11,13,15-18,20-25,29H,8-9,12,14,19,26-28H2,1-7H3,(H-,45,47,48,49)/p+1
• InChIKey: PYYVIHRHCUTODM-UHFFFAOYSA-O
• XLogP: 8.90
• TPSA: 107.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.96
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (CID 171470533) is (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is CC(C)(C)C(=O)CCCCCN1/C(=C/C=C/C2=[N+](CCCOc3ccc(O)cc3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is PYYVIHRHCUTODM-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H52N2O6S/c1-40(2,3)39(46)19-9-8-12-26-43-36-25-24-32(51(47,48)49)29-34(36)42(6,7)38(43)18-13-17-37-41(4,5)33-15-10-11-16-35(33)44(37)27-14-28-50-31-22-20-30(45)21-23-31/h10-11,13,15-18,20-25,29H,8-9,12,14,19,26-28H2,1-7H3,(H-,45,47,48,49)/p+1.

What are the key properties of (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

(2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 713.96 g/mol, XLogP of 8.90, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 171470533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).