1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride

C17H21ClN4 — CID 10358425

IUPAC1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride
SMILESCc1cc2nc(C[n+]3ccc(N(C)C)cc3)[nH]c2cc1C.[Cl-]
InChIInChI=1S/C17H21N4.ClH/c1-12-9-15-16(10-13(12)2)19-17(18-15)11-21-7-5-14(6-8-21)20(3)4;/h5-10H,11H2,1-4H3,(H,18,19);1H/q+1;/p-1
InChIKeyGOELDBAFBIHDDC-UHFFFAOYSA-M
MW316.84 g/mol
LogP-0.41
Rot. Bonds3

About 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride

1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride (PubChem CID 10358425) has the molecular formula C17H21ClN4 and a molecular weight of 316.84 g/mol. Its IUPAC name is 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride.

Molecular Properties

Compound Name1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride
PubChem CID10358425
Molecular FormulaC17H21ClN4
Molecular Weight316.84 g/mol
Exact Mass316.15
IUPAC Name1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride
SMILESCc1cc2nc(C[n+]3ccc(N(C)C)cc3)[nH]c2cc1C.[Cl-]
InChIInChI=1S/C17H21N4.ClH/c1-12-9-15-16(10-13(12)2)19-17(18-15)11-21-7-5-14(6-8-21)20(3)4;/h5-10H,11H2,1-4H3,(H,18,19);1H/q+1;/p-1
InChIKeyGOELDBAFBIHDDC-UHFFFAOYSA-M
XLogP-0.41
TPSA35.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride?
The IUPAC name of 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride (CID 10358425) is 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride.
What is the SMILES notation for 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride?
The canonical SMILES for 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride is Cc1cc2nc(C[n+]3ccc(N(C)C)cc3)[nH]c2cc1C.[Cl-].
What is the InChIKey of 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride?
The InChIKey is GOELDBAFBIHDDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N4.ClH/c1-12-9-15-16(10-13(12)2)19-17(18-15)11-21-7-5-14(6-8-21)20(3)4;/h5-10H,11H2,1-4H3,(H,18,19);1H/q+1;/p-1.
What are the key properties of 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride?
1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride has a molecular weight of 316.84 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine chloride is sourced from PubChem (CID 10358425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).