3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate

C28H34N3O2+ — CID 6277726

IUPAC3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate
SMILESCCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CCCOC(C)=O)c2ccccc21
InChIInChI=1S/C28H34N3O2/c1-6-30-24-15-9-10-16-25(24)31(19-12-20-33-21(2)32)27(30)18-11-17-26-28(3,4)22-13-7-8-14-23(22)29(26)5/h7-11,13-18H,6,12,19-20H2,1-5H3/q+1
InChIKeyQZZFOXZJYCETTF-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.23
Rot. Bonds7

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

3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate (PubChem CID 6277726) has the molecular formula C28H34N3O2+ and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate
PubChem CID6277726
Molecular FormulaC28H34N3O2+
Molecular Weight444.60 g/mol
Exact Mass444.26
IUPAC Name3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate
SMILESCCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CCCOC(C)=O)c2ccccc21
InChIInChI=1S/C28H34N3O2/c1-6-30-24-15-9-10-16-25(24)31(19-12-20-33-21(2)32)27(30)18-11-17-26-28(3,4)22-13-7-8-14-23(22)29(26)5/h7-11,13-18H,6,12,19-20H2,1-5H3/q+1
InChIKeyQZZFOXZJYCETTF-UHFFFAOYSA-N
XLogP5.23
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate?
The IUPAC name of 3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate (CID 6277726) is 3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate.
What is the SMILES notation for 3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate?
The canonical SMILES for 3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate is CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CCCOC(C)=O)c2ccccc21.
What is the InChIKey of 3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate?
The InChIKey is QZZFOXZJYCETTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N3O2/c1-6-30-24-15-9-10-16-25(24)31(19-12-20-33-21(2)32)27(30)18-11-17-26-28(3,4)22-13-7-8-14-23(22)29(26)5/h7-11,13-18H,6,12,19-20H2,1-5H3/q+1.
What are the key properties of 3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate?
3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate has a molecular weight of 444.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-1-ium-1-yl]propyl acetate is sourced from PubChem (CID 6277726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).