(2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

C42H53N2O4S+ — CID 171470529

About (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 171470529) has the molecular formula C42H53N2O4S+ and a molecular weight of 681.96 g/mol. Its IUPAC name is (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-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-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 171470529
• Molecular Formula: C42H53N2O4S+
• Molecular Weight: 681.96 g/mol
• Exact Mass: 681.37
• IUPAC Name: (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-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+](CCCc3ccccc3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C42H52N2O4S/c1-40(2,3)39(45)25-12-9-15-28-43-36-27-26-32(49(46,47)48)30-34(36)42(6,7)38(43)24-16-23-37-41(4,5)33-21-13-14-22-35(33)44(37)29-17-20-31-18-10-8-11-19-31/h8,10-11,13-14,16,18-19,21-24,26-27,30H,9,12,15,17,20,25,28-29H2,1-7H3/p+1
• InChIKey: NAGJCUMOFAAASL-UHFFFAOYSA-O
• XLogP: 9.36
• TPSA: 77.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.96
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[3,3-dimethyl-1-(3-phenylpropyl)indol-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-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (CID 171470529) is (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-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-[3,3-dimethyl-1-(3-phenylpropyl)indol-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-[3,3-dimethyl-1-(3-phenylpropyl)indol-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+](CCCc3ccccc3)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-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is NAGJCUMOFAAASL-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H52N2O4S/c1-40(2,3)39(45)25-12-9-15-28-43-36-27-26-32(49(46,47)48)30-34(36)42(6,7)38(43)24-16-23-37-41(4,5)33-21-13-14-22-35(33)44(37)29-17-20-31-18-10-8-11-19-31/h8,10-11,13-14,16,18-19,21-24,26-27,30H,9,12,15,17,20,25,28-29H2,1-7H3/p+1.

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

(2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 681.96 g/mol, XLogP of 9.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 171470529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).