N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine

C21H28N4O+2 — CID 4871653

IUPACN-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine
SMILESCc1ccc(CNc2[nH]c3ccccc3[n+]2CC[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H26N4O/c1-17-6-8-18(9-7-17)16-22-21-23-19-4-2-3-5-20(19)25(21)11-10-24-12-14-26-15-13-24/h2-9H,10-16H2,1H3,(H,22,23)/p+2
InChIKeyMESRNXHXQYJZCL-UHFFFAOYSA-P
MW352.48 g/mol
LogP1.29
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine

N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine (PubChem CID 4871653) has the molecular formula C21H28N4O+2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine
PubChem CID4871653
Molecular FormulaC21H28N4O+2
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine
SMILESCc1ccc(CNc2[nH]c3ccccc3[n+]2CC[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H26N4O/c1-17-6-8-18(9-7-17)16-22-21-23-19-4-2-3-5-20(19)25(21)11-10-24-12-14-26-15-13-24/h2-9H,10-16H2,1H3,(H,22,23)/p+2
InChIKeyMESRNXHXQYJZCL-UHFFFAOYSA-P
XLogP1.29
TPSA45.37 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide
CID 4748808
4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium
CID 1387255
N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 4749733
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
CID 7308203
2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate
CID 3928293
4-[2-(2,4-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-3-yl)ethyl]morpholin-4-ium dichloride
CID 44656862
2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride
CID 44654766
4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol
CID 4241865
2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3657265
2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium
CID 4747111
N-(3-morpholin-4-ium-4-ylpropyl)-1H-benzimidazol-2-amine
CID 7005670
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium
CID 3251332

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine (CID 4871653) is N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine is Cc1ccc(CNc2[nH]c3ccccc3[n+]2CC[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine?
The InChIKey is MESRNXHXQYJZCL-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26N4O/c1-17-6-8-18(9-7-17)16-22-21-23-19-4-2-3-5-20(19)25(21)11-10-24-12-14-26-15-13-24/h2-9H,10-16H2,1H3,(H,22,23)/p+2.
What are the key properties of N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine?
N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine has a molecular weight of 352.48 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine is sourced from PubChem (CID 4871653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).