(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole

C39H57N2O2S+ — CID 59042800

About (2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole

(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole (PubChem CID 59042800) has the molecular formula C39H57N2O2S+ and a molecular weight of 617.96 g/mol. Its IUPAC name is (2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole.

Molecular Properties

• Compound Name: (2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole
• PubChem CID: 59042800
• Molecular Formula: C39H57N2O2S+
• Molecular Weight: 617.96 g/mol
• Exact Mass: 617.41
• IUPAC Name: (2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole
• SMILES: CCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCC)c3ccc(S(C)(=O)=O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C39H57N2O2S/c1-9-11-13-15-17-26-40-34-24-22-30(3)28-32(34)38(4,5)36(40)20-19-21-37-39(6,7)33-29-31(44(8,42)43)23-25-35(33)41(37)27-18-16-14-12-10-2/h19-25,28-29H,9-18,26-27H2,1-8H3/q+1
• InChIKey: GBGBASOEDPIACO-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 40.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.96
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole?

The IUPAC name of (2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole (CID 59042800) is (2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole.

What is the SMILES notation for (2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole?

The canonical SMILES for (2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole is CCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCC)c3ccc(S(C)(=O)=O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of (2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole?

The InChIKey is GBGBASOEDPIACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N2O2S/c1-9-11-13-15-17-26-40-34-24-22-30(3)28-32(34)38(4,5)36(40)20-19-21-37-39(6,7)33-29-31(44(8,42)43)23-25-35(33)41(37)27-18-16-14-12-10-2/h19-25,28-29H,9-18,26-27H2,1-8H3/q+1.

What are the key properties of (2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole?

(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole has a molecular weight of 617.96 g/mol, XLogP of 9.95, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole is sourced from PubChem (CID 59042800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).