(E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine

C23H28N6+2 — CID 135847369

IUPAC(E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine
SMILESC[n+]1c(/C=N/c2nc3ccccc3n2CC[NH+]2CCCCC2)[nH]c2ccccc21
InChIInChI=1S/C23H26N6/c1-27-20-11-5-3-9-18(20)25-22(27)17-24-23-26-19-10-4-6-12-21(19)29(23)16-15-28-13-7-2-8-14-28/h3-6,9-12,17H,2,7-8,13-16H2,1H3/p+2/b24-17+
InChIKeySYWRGDNEDWGIJD-JJIBRWJFSA-P
MW388.52 g/mol
LogP2.16
Rot. Bonds5

About (E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine

(E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine (PubChem CID 135847369) has the molecular formula C23H28N6+2 and a molecular weight of 388.52 g/mol. Its IUPAC name is (E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine
PubChem CID135847369
Molecular FormulaC23H28N6+2
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name(E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine
SMILESC[n+]1c(/C=N/c2nc3ccccc3n2CC[NH+]2CCCCC2)[nH]c2ccccc21
InChIInChI=1S/C23H26N6/c1-27-20-11-5-3-9-18(20)25-22(27)17-24-23-26-19-10-4-6-12-21(19)29(23)16-15-28-13-7-2-8-14-28/h3-6,9-12,17H,2,7-8,13-16H2,1H3/p+2/b24-17+
InChIKeySYWRGDNEDWGIJD-JJIBRWJFSA-P
XLogP2.16
TPSA54.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine
CID 5170986
N-[1-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-2-yl]acetamide
CID 5085536
2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
CID 3636381
2-(4-ethylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole
CID 4106183
10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride
CID 44656117
2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride
CID 44658319
2-[2-[(1-ethylbenzimidazol-2-yl)methylideneamino]benzimidazol-1-yl]-N,N-dimethylethanamine
CID 1212470
2-(4-ethylphenyl)-3-(2-pyrrolidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole
CID 7388172
2-[(E)-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol
CID 135822358
1-(1-benzylbenzimidazol-2-yl)-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methanimine
CID 3649106
2-(4-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole
CID 5052019
4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide
CID 3283337

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine?
The IUPAC name of (E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine (CID 135847369) is (E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine.
What is the SMILES notation for (E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine?
The canonical SMILES for (E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine is C[n+]1c(/C=N/c2nc3ccccc3n2CC[NH+]2CCCCC2)[nH]c2ccccc21.
What is the InChIKey of (E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine?
The InChIKey is SYWRGDNEDWGIJD-JJIBRWJFSA-P. The full InChI is InChI=1S/C23H26N6/c1-27-20-11-5-3-9-18(20)25-22(27)17-24-23-26-19-10-4-6-12-21(19)29(23)16-15-28-13-7-2-8-14-28/h3-6,9-12,17H,2,7-8,13-16H2,1H3/p+2/b24-17+.
What are the key properties of (E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine?
(E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine has a molecular weight of 388.52 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine is sourced from PubChem (CID 135847369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).