1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride

C30H34ClN3 — CID 15154444

IUPAC1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride
SMILESCCN1/C(=C\C=C\c2n(CC)c3cc4ccccc4cc3[n+]2CC)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C30H34N3.ClH/c1-6-31-25-17-12-11-16-24(25)30(4,5)28(31)18-13-19-29-32(7-2)26-20-22-14-9-10-15-23(22)21-27(26)33(29)8-3;/h9-21H,6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyWKCZBNDVTAVUPS-UHFFFAOYSA-M
MW472.08 g/mol
LogP3.84
Rot. Bonds5

About 1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride

1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride (PubChem CID 15154444) has the molecular formula C30H34ClN3 and a molecular weight of 472.08 g/mol. Its IUPAC name is 1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride.

Molecular Properties

Compound Name1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride
PubChem CID15154444
Molecular FormulaC30H34ClN3
Molecular Weight472.08 g/mol
Exact Mass471.24
IUPAC Name1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride
SMILESCCN1/C(=C\C=C\c2n(CC)c3cc4ccccc4cc3[n+]2CC)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C30H34N3.ClH/c1-6-31-25-17-12-11-16-24(25)30(4,5)28(31)18-13-19-29-32(7-2)26-20-22-14-9-10-15-23(22)21-27(26)33(29)8-3;/h9-21H,6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyWKCZBNDVTAVUPS-UHFFFAOYSA-M
XLogP3.84
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.08
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride?
The IUPAC name of 1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride (CID 15154444) is 1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride.
What is the SMILES notation for 1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride?
The canonical SMILES for 1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride is CCN1/C(=C\C=C\c2n(CC)c3cc4ccccc4cc3[n+]2CC)C(C)(C)c2ccccc21.[Cl-].
What is the InChIKey of 1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride?
The InChIKey is WKCZBNDVTAVUPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34N3.ClH/c1-6-31-25-17-12-11-16-24(25)30(4,5)28(31)18-13-19-29-32(7-2)26-20-22-14-9-10-15-23(22)21-27(26)33(29)8-3;/h9-21H,6-8H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride?
1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride has a molecular weight of 472.08 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride is sourced from PubChem (CID 15154444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).