2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole

C36H35N4+ — CID 72593988

IUPAC2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole
SMILESCN1C(=CC=C2C=C(C=Cc3n(C)c4ccc5ccccc5c4[n+]3C)CCC2)N(C)c2c1ccc1ccccc21
InChIInChI=1S/C36H35N4/c1-37-31-20-18-27-12-5-7-14-29(27)35(31)39(3)33(37)22-16-25-10-9-11-26(24-25)17-23-34-38(2)32-21-19-28-13-6-8-15-30(28)36(32)40(34)4/h5-8,12-24H,9-11H2,1-4H3/q+1
InChIKeyAACKYFVPTPGMEA-UHFFFAOYSA-N
MW523.70 g/mol
LogP7.79
Rot. Bonds3

About 2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole

2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole (PubChem CID 72593988) has the molecular formula C36H35N4+ and a molecular weight of 523.70 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole.

Molecular Properties

Compound Name2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole
PubChem CID72593988
Molecular FormulaC36H35N4+
Molecular Weight523.70 g/mol
Exact Mass523.29
IUPAC Name2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole
SMILESCN1C(=CC=C2C=C(C=Cc3n(C)c4ccc5ccccc5c4[n+]3C)CCC2)N(C)c2c1ccc1ccccc21
InChIInChI=1S/C36H35N4/c1-37-31-20-18-27-12-5-7-14-29(27)35(31)39(3)33(37)22-16-25-10-9-11-26(24-25)17-23-34-38(2)32-21-19-28-13-6-8-15-30(28)36(32)40(34)4/h5-8,12-24H,9-11H2,1-4H3/q+1
InChIKeyAACKYFVPTPGMEA-UHFFFAOYSA-N
XLogP7.79
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole?
The IUPAC name of 2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole (CID 72593988) is 2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole.
What is the SMILES notation for 2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole?
The canonical SMILES for 2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole is CN1C(=CC=C2C=C(C=Cc3n(C)c4ccc5ccccc5c4[n+]3C)CCC2)N(C)c2c1ccc1ccccc21.
What is the InChIKey of 2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole?
The InChIKey is AACKYFVPTPGMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N4/c1-37-31-20-18-27-12-5-7-14-29(27)35(31)39(3)33(37)22-16-25-10-9-11-26(24-25)17-23-34-38(2)32-21-19-28-13-6-8-15-30(28)36(32)40(34)4/h5-8,12-24H,9-11H2,1-4H3/q+1.
What are the key properties of 2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole?
2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole has a molecular weight of 523.70 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(1,3-dimethylbenzo[e]benzimidazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylbenzo[e]benzimidazole is sourced from PubChem (CID 72593988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).