1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride

C17H18ClN3O3 — CID 10545631

IUPAC1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride
SMILESCOCCn1c[n+](Cc2ccc([N+](=O)[O-])cc2)c2ccccc21.[Cl-]
InChIInChI=1S/C17H18N3O3.ClH/c1-23-11-10-18-13-19(17-5-3-2-4-16(17)18)12-14-6-8-15(9-7-14)20(21)22;/h2-9,13H,10-12H2,1H3;1H/q+1;/p-1
InChIKeyXQWCLMYDORYQRP-UHFFFAOYSA-M
MW347.80 g/mol
LogP-0.46
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride

1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride (PubChem CID 10545631) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride
PubChem CID10545631
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride
SMILESCOCCn1c[n+](Cc2ccc([N+](=O)[O-])cc2)c2ccccc21.[Cl-]
InChIInChI=1S/C17H18N3O3.ClH/c1-23-11-10-18-13-19(17-5-3-2-4-16(17)18)12-14-6-8-15(9-7-14)20(21)22;/h2-9,13H,10-12H2,1H3;1H/q+1;/p-1
InChIKeyXQWCLMYDORYQRP-UHFFFAOYSA-M
XLogP-0.46
TPSA61.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride?
The IUPAC name of 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride (CID 10545631) is 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride is COCCn1c[n+](Cc2ccc([N+](=O)[O-])cc2)c2ccccc21.[Cl-].
What is the InChIKey of 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride?
The InChIKey is XQWCLMYDORYQRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N3O3.ClH/c1-23-11-10-18-13-19(17-5-3-2-4-16(17)18)12-14-6-8-15(9-7-14)20(21)22;/h2-9,13H,10-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride?
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride has a molecular weight of 347.80 g/mol, XLogP of -0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride is sourced from PubChem (CID 10545631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).