2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione

C26H27N2OS+ — CID 177489140

About 2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione

2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione (PubChem CID 177489140) has the molecular formula C26H27N2OS+ and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione.

Molecular Properties

• Compound Name: 2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione
• PubChem CID: 177489140
• Molecular Formula: C26H27N2OS+
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.18
• IUPAC Name: 2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione
• SMILES: CN(C)/C=C/c1oc2ccccc2c(=S)c1/C=C/C1=[N+](C)c2ccccc2C1(C)C
• InChI: InChI=1S/C26H27N2OS/c1-26(2)20-11-7-8-12-21(20)28(5)24(26)15-14-19-23(16-17-27(3)4)29-22-13-9-6-10-18(22)25(19)30/h6-17H,1-5H3/q+1
• InChIKey: ISBWNLGORWMAFK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 19.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione?

The IUPAC name of 2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione (CID 177489140) is 2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione.

What is the SMILES notation for 2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione?

The canonical SMILES for 2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione is CN(C)/C=C/c1oc2ccccc2c(=S)c1/C=C/C1=[N+](C)c2ccccc2C1(C)C.

What is the InChIKey of 2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione?

The InChIKey is ISBWNLGORWMAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2OS/c1-26(2)20-11-7-8-12-21(20)28(5)24(26)15-14-19-23(16-17-27(3)4)29-22-13-9-6-10-18(22)25(19)30/h6-17H,1-5H3/q+1.

What are the key properties of 2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione?

2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione has a molecular weight of 415.58 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione is sourced from PubChem (CID 177489140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).