2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile

C31H37N6O2+ — CID 3934907

IUPAC2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile
SMILESCCOCCN1C(=CC=Cc2n(CCOCC)c3cc(C#N)ccc3[n+]2CC)N(CC)c2ccc(C#N)cc21
InChIInChI=1S/C31H37N6O2/c1-5-34-26-14-12-24(22-32)20-28(26)36(16-18-38-7-3)30(34)10-9-11-31-35(6-2)27-15-13-25(23-33)21-29(27)37(31)17-19-39-8-4/h9-15,20-21H,5-8,16-19H2,1-4H3/q+1
InChIKeyMIMLWTOOTYCUPG-UHFFFAOYSA-N
MW525.68 g/mol
LogP4.97
Rot. Bonds12

About 2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile

2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile (PubChem CID 3934907) has the molecular formula C31H37N6O2+ and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile
PubChem CID3934907
Molecular FormulaC31H37N6O2+
Molecular Weight525.68 g/mol
Exact Mass525.30
IUPAC Name2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile
SMILESCCOCCN1C(=CC=Cc2n(CCOCC)c3cc(C#N)ccc3[n+]2CC)N(CC)c2ccc(C#N)cc21
InChIInChI=1S/C31H37N6O2/c1-5-34-26-14-12-24(22-32)20-28(26)36(16-18-38-7-3)30(34)10-9-11-31-35(6-2)27-15-13-25(23-33)21-29(27)37(31)17-19-39-8-4/h9-15,20-21H,5-8,16-19H2,1-4H3/q+1
InChIKeyMIMLWTOOTYCUPG-UHFFFAOYSA-N
XLogP4.97
TPSA81.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate
CID 137241656
2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide
CID 178184549
3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
CID 17387000
5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole
CID 5353694
2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole
CID 20669565
diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate
CID 45105871
1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile
CID 87445812
1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole
CID 59071155
1-ethyl-4-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007192
4-ethyl-1-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117007059
2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine
CID 91124011
1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate
CID 3130174

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile (CID 3934907) is 2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile is CCOCCN1C(=CC=Cc2n(CCOCC)c3cc(C#N)ccc3[n+]2CC)N(CC)c2ccc(C#N)cc21.
What is the InChIKey of 2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile?
The InChIKey is MIMLWTOOTYCUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N6O2/c1-5-34-26-14-12-24(22-32)20-28(26)36(16-18-38-7-3)30(34)10-9-11-31-35(6-2)27-15-13-25(23-33)21-29(27)37(31)17-19-39-8-4/h9-15,20-21H,5-8,16-19H2,1-4H3/q+1.
What are the key properties of 2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile?
2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile has a molecular weight of 525.68 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 3934907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).