2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol

C29H32N3O+ — CID 15154449

About 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol

2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol (PubChem CID 15154449) has the molecular formula C29H32N3O+ and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol
• PubChem CID: 15154449
• Molecular Formula: C29H32N3O+
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.25
• IUPAC Name: 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol
• SMILES: CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CCO)c2cc3ccccc3cc21
• InChI: InChI=1S/C29H32N3O/c1-5-31-25-19-21-11-6-7-12-22(21)20-26(25)32(17-18-33)28(31)16-10-15-27-29(2,3)23-13-8-9-14-24(23)30(27)4/h6-16,19-20,33H,5,17-18H2,1-4H3/q+1
• InChIKey: MMVCQYGFJNLHIB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 32.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol?

The IUPAC name of 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol (CID 15154449) is 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol.

What is the SMILES notation for 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol?

The canonical SMILES for 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol is CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CCO)c2cc3ccccc3cc21.

What is the InChIKey of 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol?

The InChIKey is MMVCQYGFJNLHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N3O/c1-5-31-25-19-21-11-6-7-12-22(21)20-26(25)32(17-18-33)28(31)16-10-15-27-29(2,3)23-13-8-9-14-24(23)30(27)4/h6-16,19-20,33H,5,17-18H2,1-4H3/q+1.

What are the key properties of 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol?

2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol has a molecular weight of 438.60 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 15154449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).