2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium

C24H30N4+2 — CID 3649005

IUPAC2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
SMILESCc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C24H28N4/c1-19-10-12-20(13-11-19)23-18-28-22-9-4-3-8-21(22)25-24(28)27(23)17-7-16-26-14-5-2-6-15-26/h3-4,8-13,18H,2,5-7,14-17H2,1H3/p+2
InChIKeyNAHVROQHDZCVSB-UHFFFAOYSA-P
MW374.53 g/mol
LogP3.14
Rot. Bonds5

About 2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium

2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium (PubChem CID 3649005) has the molecular formula C24H30N4+2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
PubChem CID3649005
Molecular FormulaC24H30N4+2
Molecular Weight374.53 g/mol
Exact Mass374.25
IUPAC Name2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
SMILESCc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C24H28N4/c1-19-10-12-20(13-11-19)23-18-28-22-9-4-3-8-21(22)25-24(28)27(23)17-7-16-26-14-5-2-6-15-26/h3-4,8-13,18H,2,5-7,14-17H2,1H3/p+2
InChIKeyNAHVROQHDZCVSB-UHFFFAOYSA-P
XLogP3.14
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride
CID 44658319
4-[3-(2-phenyl-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl)propyl]morpholin-4-ium
CID 5178931
4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium
CID 5125670
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium
CID 3251332
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride
CID 44656059
2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
CID 3636381
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine
CID 3251333
3-(3-piperidin-1-ium-1-ylpropyl)-1H-benzimidazol-2-one chloride
CID 44664394
2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride
CID 44654766
3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium
CID 5033514
(E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine
CID 135847369
N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine
CID 4871653

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium?
The IUPAC name of 2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium (CID 3649005) is 2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium.
What is the SMILES notation for 2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium?
The canonical SMILES for 2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium is Cc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CCC[NH+]2CCCCC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium?
The InChIKey is NAHVROQHDZCVSB-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H28N4/c1-19-10-12-20(13-11-19)23-18-28-22-9-4-3-8-21(22)25-24(28)27(23)17-7-16-26-14-5-2-6-15-26/h3-4,8-13,18H,2,5-7,14-17H2,1H3/p+2.
What are the key properties of 2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium?
2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium has a molecular weight of 374.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium is sourced from PubChem (CID 3649005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).