N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide

C27H30Cl2IN5O — CID 87445575

IUPACN-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide
SMILESCCN1C(=CC=C2CCn3c2[n+](CC)c2ccc(NC(C)=O)cc23)N(CC)c2cc(Cl)c(Cl)cc21.[I-]
InChIInChI=1S/C27H29Cl2N5O.HI/c1-5-31-24-15-20(28)21(29)16-25(24)32(6-2)26(31)11-8-18-12-13-34-23-14-19(30-17(4)35)9-10-22(23)33(7-3)27(18)34;/h8-11,14-16H,5-7,12-13H2,1-4H3;1H
InChIKeyLZAUBUSFNMAOLO-UHFFFAOYSA-N
MW638.38 g/mol
LogP3.21
Rot. Bonds5

About N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide

N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide (PubChem CID 87445575) has the molecular formula C27H30Cl2IN5O and a molecular weight of 638.38 g/mol. Its IUPAC name is N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide.

Molecular Properties

Compound NameN-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide
PubChem CID87445575
Molecular FormulaC27H30Cl2IN5O
Molecular Weight638.38 g/mol
Exact Mass637.09
IUPAC NameN-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide
SMILESCCN1C(=CC=C2CCn3c2[n+](CC)c2ccc(NC(C)=O)cc23)N(CC)c2cc(Cl)c(Cl)cc21.[I-]
InChIInChI=1S/C27H29Cl2N5O.HI/c1-5-31-24-15-20(28)21(29)16-25(24)32(6-2)26(31)11-8-18-12-13-34-23-14-19(30-17(4)35)9-10-22(23)33(7-3)27(18)34;/h8-11,14-16H,5-7,12-13H2,1-4H3;1H
InChIKeyLZAUBUSFNMAOLO-UHFFFAOYSA-N
XLogP3.21
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide?
The IUPAC name of N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide (CID 87445575) is N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide.
What is the SMILES notation for N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide?
The canonical SMILES for N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide is CCN1C(=CC=C2CCn3c2[n+](CC)c2ccc(NC(C)=O)cc23)N(CC)c2cc(Cl)c(Cl)cc21.[I-].
What is the InChIKey of N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide?
The InChIKey is LZAUBUSFNMAOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O.HI/c1-5-31-24-15-20(28)21(29)16-25(24)32(6-2)26(31)11-8-18-12-13-34-23-14-19(30-17(4)35)9-10-22(23)33(7-3)27(18)34;/h8-11,14-16H,5-7,12-13H2,1-4H3;1H.
What are the key properties of N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide?
N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide has a molecular weight of 638.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide is sourced from PubChem (CID 87445575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).