4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile

C26H27N4O+ — CID 87445602

IUPAC4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile
SMILESCCN1C(=CC=C2CC[n+]3c2n(CC)c2cc(C#N)ccc23)Oc2cc(C)c(C)cc21
InChIInChI=1S/C26H27N4O/c1-5-28-23-13-17(3)18(4)14-24(23)31-25(28)10-8-20-11-12-30-21-9-7-19(16-27)15-22(21)29(6-2)26(20)30/h7-10,13-15H,5-6,11-12H2,1-4H3/q+1
InChIKeyWAFZOJXTSCIQKR-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.98
Rot. Bonds3

About 4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile

4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile (PubChem CID 87445602) has the molecular formula C26H27N4O+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile.

Molecular Properties

Compound Name4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile
PubChem CID87445602
Molecular FormulaC26H27N4O+
Molecular Weight411.53 g/mol
Exact Mass411.22
IUPAC Name4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile
SMILESCCN1C(=CC=C2CC[n+]3c2n(CC)c2cc(C#N)ccc23)Oc2cc(C)c(C)cc21
InChIInChI=1S/C26H27N4O/c1-5-28-23-13-17(3)18(4)14-24(23)31-25(28)10-8-20-11-12-30-21-9-7-19(16-27)15-22(21)29(6-2)26(20)30/h7-10,13-15H,5-6,11-12H2,1-4H3/q+1
InChIKeyWAFZOJXTSCIQKR-UHFFFAOYSA-N
XLogP4.98
TPSA45.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile?
The IUPAC name of 4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile (CID 87445602) is 4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile.
What is the SMILES notation for 4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile?
The canonical SMILES for 4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile is CCN1C(=CC=C2CC[n+]3c2n(CC)c2cc(C#N)ccc23)Oc2cc(C)c(C)cc21.
What is the InChIKey of 4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile?
The InChIKey is WAFZOJXTSCIQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N4O/c1-5-28-23-13-17(3)18(4)14-24(23)31-25(28)10-8-20-11-12-30-21-9-7-19(16-27)15-22(21)29(6-2)26(20)30/h7-10,13-15H,5-6,11-12H2,1-4H3/q+1.
What are the key properties of 4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile?
4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile has a molecular weight of 411.53 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile is sourced from PubChem (CID 87445602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).